(Z)-N-(1,3-dihydroxydocosan-2-yl)hexadec-7-enamide

C38H75NO3 — CID 138241812

IUPAC(Z)-N-(1,3-dihydroxydocosan-2-yl)hexadec-7-enamide
SMILESCCCCCCCC/C=C\CCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H75NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-37(41)36(35-40)39-38(42)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h21,24,36-37,40-41H,3-20,22-23,25-35H2,1-2H3,(H,39,42)/b24-21-
InChIKeyQAYXXAZBRFISAK-FLFQWRMESA-N
MW594.02 g/mol
LogP11.12
Rot. Bonds34

About (Z)-N-(1,3-dihydroxydocosan-2-yl)hexadec-7-enamide

(Z)-N-(1,3-dihydroxydocosan-2-yl)hexadec-7-enamide (PubChem CID 138241812) has the molecular formula C38H75NO3 and a molecular weight of 594.02 g/mol. Its IUPAC name is (Z)-N-(1,3-dihydroxydocosan-2-yl)hexadec-7-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3-dihydroxydocosan-2-yl)hexadec-7-enamide
PubChem CID138241812
Molecular FormulaC38H75NO3
Molecular Weight594.02 g/mol
Exact Mass593.57
IUPAC Name(Z)-N-(1,3-dihydroxydocosan-2-yl)hexadec-7-enamide
SMILESCCCCCCCC/C=C\CCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H75NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-37(41)36(35-40)39-38(42)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h21,24,36-37,40-41H,3-20,22-23,25-35H2,1-2H3,(H,39,42)/b24-21-
InChIKeyQAYXXAZBRFISAK-FLFQWRMESA-N
XLogP11.12
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.02
LogP ≤ 511.12
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
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 (Z)-N-(1,3-dihydroxydocosan-2-yl)hexadec-7-enamide?
The IUPAC name of (Z)-N-(1,3-dihydroxydocosan-2-yl)hexadec-7-enamide (CID 138241812) is (Z)-N-(1,3-dihydroxydocosan-2-yl)hexadec-7-enamide.
What is the SMILES notation for (Z)-N-(1,3-dihydroxydocosan-2-yl)hexadec-7-enamide?
The canonical SMILES for (Z)-N-(1,3-dihydroxydocosan-2-yl)hexadec-7-enamide is CCCCCCCC/C=C\CCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-(1,3-dihydroxydocosan-2-yl)hexadec-7-enamide?
The InChIKey is QAYXXAZBRFISAK-FLFQWRMESA-N. The full InChI is InChI=1S/C38H75NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-37(41)36(35-40)39-38(42)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h21,24,36-37,40-41H,3-20,22-23,25-35H2,1-2H3,(H,39,42)/b24-21-.
What are the key properties of (Z)-N-(1,3-dihydroxydocosan-2-yl)hexadec-7-enamide?
(Z)-N-(1,3-dihydroxydocosan-2-yl)hexadec-7-enamide has a molecular weight of 594.02 g/mol, XLogP of 11.12, 34 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,3-dihydroxydocosan-2-yl)hexadec-7-enamide is sourced from PubChem (CID 138241812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).