N-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide

C34H67NO3 — CID 11006033

IUPACN-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m1/s1
InChIKeyYDNKGFDKKRUKPY-WYBXUQNVSA-N
MW537.91 g/mol
LogP9.56
Rot. Bonds30

About N-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide

N-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide (PubChem CID 11006033) has the molecular formula C34H67NO3 and a molecular weight of 537.91 g/mol. Its IUPAC name is N-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide.

Molecular Properties

Compound NameN-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide
PubChem CID11006033
Molecular FormulaC34H67NO3
Molecular Weight537.91 g/mol
Exact Mass537.51
IUPAC NameN-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m1/s1
InChIKeyYDNKGFDKKRUKPY-WYBXUQNVSA-N
XLogP9.56
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.91
LogP ≤ 59.56
H-Bond Donors ≤ 53
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 N-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]tetradecanamide
CID 138281491
N-[(E,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]docosanamide
CID 134784421
N-[(E)-1,3-dihydroxytricos-4-en-2-yl]hentriacontanamide
CID 138297744
N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]dotriacontanamide
CID 138274464
N-[(E)-1,3-dihydroxyicos-4-en-2-yl]docosanamide
CID 138313880
N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]octatriacontanamide
CID 138300915
N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]tricosanamide
CID 59982723
N-[(E,2S)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide
CID 171405887
N-[(E)-1,3-dihydroxydocos-4-en-2-yl]nonacosanamide
CID 138316257
N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tricosanamide
CID 138247219
N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]heptacosanamide
CID 138262706
N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]octadecanamide
CID 138264538

Frequently Asked Questions

What is the IUPAC name of N-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide?
The IUPAC name of N-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide (CID 11006033) is N-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide.
What is the SMILES notation for N-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide?
The canonical SMILES for N-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide is CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO)NC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide?
The InChIKey is YDNKGFDKKRUKPY-WYBXUQNVSA-N. The full InChI is InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m1/s1.
What are the key properties of N-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide?
N-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide has a molecular weight of 537.91 g/mol, XLogP of 9.56, 30 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide is sourced from PubChem (CID 11006033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).