N-[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-16-methoxyhexadecanamide

C35H69NO4 — CID 91303174

IUPACN-[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-16-methoxyhexadecanamide
SMILESCCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCOC
InChIInChI=1S/C35H69NO4/c1-3-4-5-6-7-8-9-11-14-17-20-23-26-29-34(38)33(32-37)36-35(39)30-27-24-21-18-15-12-10-13-16-19-22-25-28-31-40-2/h26,29,33-34,37-38H,3-25,27-28,30-32H2,1-2H3,(H,36,39)/t33-,34+/m0/s1
InChIKeyHFAJAVBVQROCOH-SZAHLOSFSA-N
MW567.94 g/mol
LogP9.19
Rot. Bonds32

About N-[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-16-methoxyhexadecanamide

N-[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-16-methoxyhexadecanamide (PubChem CID 91303174) has the molecular formula C35H69NO4 and a molecular weight of 567.94 g/mol. Its IUPAC name is N-[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-16-methoxyhexadecanamide.

Molecular Properties

Compound NameN-[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-16-methoxyhexadecanamide
PubChem CID91303174
Molecular FormulaC35H69NO4
Molecular Weight567.94 g/mol
Exact Mass567.52
IUPAC NameN-[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-16-methoxyhexadecanamide
SMILESCCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCOC
InChIInChI=1S/C35H69NO4/c1-3-4-5-6-7-8-9-11-14-17-20-23-26-29-34(38)33(32-37)36-35(39)30-27-24-21-18-15-12-10-13-16-19-22-25-28-31-40-2/h26,29,33-34,37-38H,3-25,27-28,30-32H2,1-2H3,(H,36,39)/t33-,34+/m0/s1
InChIKeyHFAJAVBVQROCOH-SZAHLOSFSA-N
XLogP9.19
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.94
LogP ≤ 59.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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,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-[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-16-methoxyhexadecanamide?
The IUPAC name of N-[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-16-methoxyhexadecanamide (CID 91303174) is N-[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-16-methoxyhexadecanamide.
What is the SMILES notation for N-[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-16-methoxyhexadecanamide?
The canonical SMILES for N-[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-16-methoxyhexadecanamide is CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCOC.
What is the InChIKey of N-[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-16-methoxyhexadecanamide?
The InChIKey is HFAJAVBVQROCOH-SZAHLOSFSA-N. The full InChI is InChI=1S/C35H69NO4/c1-3-4-5-6-7-8-9-11-14-17-20-23-26-29-34(38)33(32-37)36-35(39)30-27-24-21-18-15-12-10-13-16-19-22-25-28-31-40-2/h26,29,33-34,37-38H,3-25,27-28,30-32H2,1-2H3,(H,36,39)/t33-,34+/m0/s1.
What are the key properties of N-[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-16-methoxyhexadecanamide?
N-[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-16-methoxyhexadecanamide has a molecular weight of 567.94 g/mol, XLogP of 9.19, 32 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-16-methoxyhexadecanamide is sourced from PubChem (CID 91303174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).