(E)-N-(2,3-dihydroxypropyl)-N-hexadecylheptadec-4-enamide

C36H71NO3 — CID 18999327

IUPAC(E)-N-(2,3-dihydroxypropyl)-N-hexadecylheptadec-4-enamide
SMILESCCCCCCCCCCCC/C=C/CCC(=O)N(CCCCCCCCCCCCCCCC)CC(O)CO
InChIInChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(40)37(33-35(39)34-38)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h25,27,35,38-39H,3-24,26,28-34H2,1-2H3/b27-25+
InChIKeyNUISAQREMAYSQW-IMVLJIQESA-N
MW565.97 g/mol
LogP10.30
Rot. Bonds32

About (E)-N-(2,3-dihydroxypropyl)-N-hexadecylheptadec-4-enamide

(E)-N-(2,3-dihydroxypropyl)-N-hexadecylheptadec-4-enamide (PubChem CID 18999327) has the molecular formula C36H71NO3 and a molecular weight of 565.97 g/mol. Its IUPAC name is (E)-N-(2,3-dihydroxypropyl)-N-hexadecylheptadec-4-enamide.

Molecular Properties

Compound Name(E)-N-(2,3-dihydroxypropyl)-N-hexadecylheptadec-4-enamide
PubChem CID18999327
Molecular FormulaC36H71NO3
Molecular Weight565.97 g/mol
Exact Mass565.54
IUPAC Name(E)-N-(2,3-dihydroxypropyl)-N-hexadecylheptadec-4-enamide
SMILESCCCCCCCCCCCC/C=C/CCC(=O)N(CCCCCCCCCCCCCCCC)CC(O)CO
InChIInChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(40)37(33-35(39)34-38)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h25,27,35,38-39H,3-24,26,28-34H2,1-2H3/b27-25+
InChIKeyNUISAQREMAYSQW-IMVLJIQESA-N
XLogP10.30
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.97
LogP ≤ 510.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E)-N-(2,3-dihydroxypropyl)-N-hexadecylheptadec-4-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,3-dihydroxypropyl)-N-hexadecylheptadec-4-enamide?
The IUPAC name of (E)-N-(2,3-dihydroxypropyl)-N-hexadecylheptadec-4-enamide (CID 18999327) is (E)-N-(2,3-dihydroxypropyl)-N-hexadecylheptadec-4-enamide.
What is the SMILES notation for (E)-N-(2,3-dihydroxypropyl)-N-hexadecylheptadec-4-enamide?
The canonical SMILES for (E)-N-(2,3-dihydroxypropyl)-N-hexadecylheptadec-4-enamide is CCCCCCCCCCCC/C=C/CCC(=O)N(CCCCCCCCCCCCCCCC)CC(O)CO.
What is the InChIKey of (E)-N-(2,3-dihydroxypropyl)-N-hexadecylheptadec-4-enamide?
The InChIKey is NUISAQREMAYSQW-IMVLJIQESA-N. The full InChI is InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(40)37(33-35(39)34-38)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h25,27,35,38-39H,3-24,26,28-34H2,1-2H3/b27-25+.
What are the key properties of (E)-N-(2,3-dihydroxypropyl)-N-hexadecylheptadec-4-enamide?
(E)-N-(2,3-dihydroxypropyl)-N-hexadecylheptadec-4-enamide has a molecular weight of 565.97 g/mol, XLogP of 10.30, 32 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,3-dihydroxypropyl)-N-hexadecylheptadec-4-enamide is sourced from PubChem (CID 18999327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).