Research chemical
CAS Number: 100581-95-1
Product details
For laboratory research and professional procurement workflows.
PubChem CID
85909
Exact Mass
339.277344
InChIKey
BBTWPENPOIZEIL-UHFFFAOYSA-N
IUPAC Name
4-(hexadecylamino)-4-oxobut-2-enoic acid
SMILES String
CCCCCCCCCCCCCCCCNC(=O)C=CC(=O)O
No physical property values available.
Catalog navigation
Other public CAS pages in this catalog. These links support navigation across additional intermediates and do not imply equivalence, availability, or shared use.
4-(Hexadecylamino)-4-oxoisocrotonic acid is identified by CAS 100581-95-1, with molecular formula C20H37NO3, molecular weight 339.5, InChIKey BBTWPENPOIZEIL-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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Availability, pack size, lead time, and pricing are confirmed through RFQ.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.
XLogP
7.1
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
24
H-bond acceptors
4
H-bond donors
2
Rotatable bonds
17
Ring count
0
Aromatic rings
0
Topological polar surface area
66.4 Ų
Computed LogP
5.22
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
Yes
Structure family
organic nitrogen ligand candidate
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
No
Boronic acid motif
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Structural features
4-(Hexadecylamino)-4-oxoisocrotonic acid (CAS 100581-95-1) is an English MolGraph catalog reference, molecular formula C20H37NO3 and molecular weight 339. 50 g/mol.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page to review identity data, application tags, sourcing readiness, and RFQ context for catalysis and ligand research, research chemical sourcing.
Documentation needs
Request supplier-issued SDS/COA before handling, storage, shipment, or procurement decisions. Public page content is for research catalog reference and does not replace supplier-issued safety documentation.
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.