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

C35H69NO3 — CID 171405887

IUPACN-[(E,2S)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide
SMILESCCCCCCCCCCCCC/C=C/C(O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33-34,37-38H,3-27,29,31-32H2,1-2H3,(H,36,39)/b30-28+/t33-,34?/m0/s1
InChIKeyICWGMOFDULMCFL-AMINFJGASA-N
MW551.94 g/mol
LogP9.95
Rot. Bonds31

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

N-[(E,2S)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide (PubChem CID 171405887) has the molecular formula C35H69NO3 and a molecular weight of 551.94 g/mol. Its IUPAC name is N-[(E,2S)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide.

Molecular Properties

Compound NameN-[(E,2S)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide
PubChem CID171405887
Molecular FormulaC35H69NO3
Molecular Weight551.94 g/mol
Exact Mass551.53
IUPAC NameN-[(E,2S)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide
SMILESCCCCCCCCCCCCC/C=C/C(O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33-34,37-38H,3-27,29,31-32H2,1-2H3,(H,36,39)/b30-28+/t33-,34?/m0/s1
InChIKeyICWGMOFDULMCFL-AMINFJGASA-N
XLogP9.95
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.94
LogP ≤ 59.95
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'}

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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)-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
N-[(E,2S,3R)-1,3-dihydroxynonadec-4-en-2-yl]nonadecanamide
CID 134719158

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide?
The IUPAC name of N-[(E,2S)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide (CID 171405887) is N-[(E,2S)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide.
What is the SMILES notation for N-[(E,2S)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide?
The canonical SMILES for N-[(E,2S)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide is CCCCCCCCCCCCC/C=C/C(O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E,2S)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide?
The InChIKey is ICWGMOFDULMCFL-AMINFJGASA-N. The full InChI is InChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33-34,37-38H,3-27,29,31-32H2,1-2H3,(H,36,39)/b30-28+/t33-,34?/m0/s1.
What are the key properties of N-[(E,2S)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide?
N-[(E,2S)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide has a molecular weight of 551.94 g/mol, XLogP of 9.95, 31 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide is sourced from PubChem (CID 171405887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).