N-[(E,2S,3R)-1,3-dihydroxynonadec-8-en-2-yl]pentadecanamide

C34H67NO3 — CID 134752410

IUPACN-[(E,2S,3R)-1,3-dihydroxynonadec-8-en-2-yl]pentadecanamide
SMILESCCCCCCCCCC/C=C/CCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h19,21,32-33,36-37H,3-18,20,22-31H2,1-2H3,(H,35,38)/b21-19+/t32-,33+/m0/s1
InChIKeyNIMOTNGDPAQARU-QYMJACFFSA-N
MW537.91 g/mol
LogP9.56
Rot. Bonds30

About N-[(E,2S,3R)-1,3-dihydroxynonadec-8-en-2-yl]pentadecanamide

N-[(E,2S,3R)-1,3-dihydroxynonadec-8-en-2-yl]pentadecanamide (PubChem CID 134752410) has the molecular formula C34H67NO3 and a molecular weight of 537.91 g/mol. Its IUPAC name is N-[(E,2S,3R)-1,3-dihydroxynonadec-8-en-2-yl]pentadecanamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-1,3-dihydroxynonadec-8-en-2-yl]pentadecanamide
PubChem CID134752410
Molecular FormulaC34H67NO3
Molecular Weight537.91 g/mol
Exact Mass537.51
IUPAC NameN-[(E,2S,3R)-1,3-dihydroxynonadec-8-en-2-yl]pentadecanamide
SMILESCCCCCCCCCC/C=C/CCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h19,21,32-33,36-37H,3-18,20,22-31H2,1-2H3,(H,35,38)/b21-19+/t32-,33+/m0/s1
InChIKeyNIMOTNGDPAQARU-QYMJACFFSA-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'}

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Related Compounds

(E)-N-[(E,2S,3R)-1,3-dihydroxypentadec-8-en-2-yl]heptadec-9-enamide
CID 134718796
(Z)-N-(1,3-dihydroxyhenicosan-2-yl)hexacos-11-enamide
CID 138167486
(Z)-N-(1,3-dihydroxytetracosan-2-yl)dotriacont-17-enamide
CID 138237627
(Z)-N-(1,3-dihydroxynonadecan-2-yl)octatriacont-21-enamide
CID 138176761
(E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-8-en-2-yl]octadec-9-enamide
CID 134728234
(Z)-N-(1,3-dihydroxytriacontan-2-yl)hentriacont-16-enamide
CID 138217133
(Z)-N-(1,3-dihydroxyhexadecan-2-yl)nonacos-14-enamide
CID 138179430
(Z)-N-(1,3-dihydroxytriacontan-2-yl)tetracont-21-enamide
CID 138179453
(Z)-N-(1,3-dihydroxypentadecan-2-yl)nonadec-9-enamide
CID 138242533
(E)-N-[(E,2S,3R)-1,3-dihydroxyhenicos-8-en-2-yl]icos-11-enamide
CID 134734474
(Z)-N-(1,3-dihydroxydocosan-2-yl)hexadec-7-enamide
CID 138241812
(Z)-N-(1,3-dihydroxynonacosan-2-yl)tricos-11-enamide
CID 138253528

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,3R)-1,3-dihydroxynonadec-8-en-2-yl]pentadecanamide?
The IUPAC name of N-[(E,2S,3R)-1,3-dihydroxynonadec-8-en-2-yl]pentadecanamide (CID 134752410) is N-[(E,2S,3R)-1,3-dihydroxynonadec-8-en-2-yl]pentadecanamide.
What is the SMILES notation for N-[(E,2S,3R)-1,3-dihydroxynonadec-8-en-2-yl]pentadecanamide?
The canonical SMILES for N-[(E,2S,3R)-1,3-dihydroxynonadec-8-en-2-yl]pentadecanamide is CCCCCCCCCC/C=C/CCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCC.
What is the InChIKey of N-[(E,2S,3R)-1,3-dihydroxynonadec-8-en-2-yl]pentadecanamide?
The InChIKey is NIMOTNGDPAQARU-QYMJACFFSA-N. The full InChI is InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h19,21,32-33,36-37H,3-18,20,22-31H2,1-2H3,(H,35,38)/b21-19+/t32-,33+/m0/s1.
What are the key properties of N-[(E,2S,3R)-1,3-dihydroxynonadec-8-en-2-yl]pentadecanamide?
N-[(E,2S,3R)-1,3-dihydroxynonadec-8-en-2-yl]pentadecanamide 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,2S,3R)-1,3-dihydroxynonadec-8-en-2-yl]pentadecanamide is sourced from PubChem (CID 134752410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).