(E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-8-en-2-yl]octadec-9-enamide

C35H67NO3 — CID 134728234

IUPAC(E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-8-en-2-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCC/C=C/CCCCCCCC
InChIInChI=1S/C35H67NO3/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,20,22,33-34,37-38H,3-16,19,21,23-32H2,1-2H3,(H,36,39)/b18-17+,22-20+/t33-,34+/m0/s1
InChIKeyDWEJSAOMYNATRL-ZFRVLOIRSA-N
MW549.93 g/mol
LogP9.73
Rot. Bonds30

About (E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-8-en-2-yl]octadec-9-enamide

(E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-8-en-2-yl]octadec-9-enamide (PubChem CID 134728234) has the molecular formula C35H67NO3 and a molecular weight of 549.93 g/mol. Its IUPAC name is (E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-8-en-2-yl]octadec-9-enamide.

Molecular Properties

Compound Name(E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-8-en-2-yl]octadec-9-enamide
PubChem CID134728234
Molecular FormulaC35H67NO3
Molecular Weight549.93 g/mol
Exact Mass549.51
IUPAC Name(E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-8-en-2-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCC/C=C/CCCCCCCC
InChIInChI=1S/C35H67NO3/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,20,22,33-34,37-38H,3-16,19,21,23-32H2,1-2H3,(H,36,39)/b18-17+,22-20+/t33-,34+/m0/s1
InChIKeyDWEJSAOMYNATRL-ZFRVLOIRSA-N
XLogP9.73
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.93
LogP ≤ 59.73
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
(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
N-[(E,2S,3R)-1,3-dihydroxynonadec-8-en-2-yl]pentadecanamide
CID 134752410
(Z)-N-(1,3-dihydroxynonacosan-2-yl)tricos-11-enamide
CID 138253528

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-8-en-2-yl]octadec-9-enamide?
The IUPAC name of (E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-8-en-2-yl]octadec-9-enamide (CID 134728234) is (E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-8-en-2-yl]octadec-9-enamide.
What is the SMILES notation for (E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-8-en-2-yl]octadec-9-enamide?
The canonical SMILES for (E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-8-en-2-yl]octadec-9-enamide is CCCCCCCC/C=C/CCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCC/C=C/CCCCCCCC.
What is the InChIKey of (E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-8-en-2-yl]octadec-9-enamide?
The InChIKey is DWEJSAOMYNATRL-ZFRVLOIRSA-N. The full InChI is InChI=1S/C35H67NO3/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,20,22,33-34,37-38H,3-16,19,21,23-32H2,1-2H3,(H,36,39)/b18-17+,22-20+/t33-,34+/m0/s1.
What are the key properties of (E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-8-en-2-yl]octadec-9-enamide?
(E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-8-en-2-yl]octadec-9-enamide has a molecular weight of 549.93 g/mol, XLogP of 9.73, 30 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-8-en-2-yl]octadec-9-enamide is sourced from PubChem (CID 134728234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).