(Z)-N-(1,3-dihydroxytetradecan-2-yl)-3-hydroxyhexacos-11-enamide

C40H79NO4 — CID 138165121

IUPAC(Z)-N-(1,3-dihydroxytetradecan-2-yl)-3-hydroxyhexacos-11-enamide
SMILESCCCCCCCCCCCCCC/C=C\CCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCC
InChIInChI=1S/C40H79NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-27-29-31-33-37(43)35-40(45)41-38(36-42)39(44)34-32-30-28-25-12-10-8-6-4-2/h21-22,37-39,42-44H,3-20,23-36H2,1-2H3,(H,41,45)/b22-21-
InChIKeyGXDFETOJJWJMGE-DQRAZIAOSA-N
MW638.08 g/mol
LogP10.87
Rot. Bonds36

About (Z)-N-(1,3-dihydroxytetradecan-2-yl)-3-hydroxyhexacos-11-enamide

(Z)-N-(1,3-dihydroxytetradecan-2-yl)-3-hydroxyhexacos-11-enamide (PubChem CID 138165121) has the molecular formula C40H79NO4 and a molecular weight of 638.08 g/mol. Its IUPAC name is (Z)-N-(1,3-dihydroxytetradecan-2-yl)-3-hydroxyhexacos-11-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3-dihydroxytetradecan-2-yl)-3-hydroxyhexacos-11-enamide
PubChem CID138165121
Molecular FormulaC40H79NO4
Molecular Weight638.08 g/mol
Exact Mass637.60
IUPAC Name(Z)-N-(1,3-dihydroxytetradecan-2-yl)-3-hydroxyhexacos-11-enamide
SMILESCCCCCCCCCCCCCC/C=C\CCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCC
InChIInChI=1S/C40H79NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-27-29-31-33-37(43)35-40(45)41-38(36-42)39(44)34-32-30-28-25-12-10-8-6-4-2/h21-22,37-39,42-44H,3-20,23-36H2,1-2H3,(H,41,45)/b22-21-
InChIKeyGXDFETOJJWJMGE-DQRAZIAOSA-N
XLogP10.87
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.08
LogP ≤ 510.87
H-Bond Donors ≤ 54
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

(Z)-N-(1,3-dihydroxytricosan-2-yl)-3-hydroxynonadec-9-enamide
CID 138190022
(Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxytritriacont-18-enamide
CID 138211408
(Z)-N-(1,3-dihydroxyheptadecan-2-yl)-3-hydroxyhexatriacont-21-enamide
CID 138231062
(Z)-N-(1,3-dihydroxypentadecan-2-yl)-3-hydroxyhentriacont-16-enamide
CID 138144655
(Z)-N-(1,3-dihydroxyheptadecan-2-yl)-3-hydroxynonacos-14-enamide
CID 138147325
(Z)-N-(1,3-dihydroxytetradecan-2-yl)-3-hydroxyicos-11-enamide
CID 138234394
(Z)-N-(1,3-dihydroxypentacosan-2-yl)-3-hydroxytetracont-21-enamide
CID 138315357
(Z)-N-(1,3-dihydroxyhexadecan-2-yl)-3-hydroxytricos-11-enamide
CID 138184355
(Z)-N-(1,3-dihydroxynonadecan-2-yl)-3-hydroxynonadec-9-enamide
CID 138237015
(Z)-N-(1,3-dihydroxyheptacosan-2-yl)-3-hydroxypentacos-11-enamide
CID 138190789
(Z)-N-(1,3-dihydroxyhexacosan-2-yl)-3-hydroxyoctatriacont-21-enamide
CID 138240563
(Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxyicos-11-enamide
CID 138316465

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,3-dihydroxytetradecan-2-yl)-3-hydroxyhexacos-11-enamide?
The IUPAC name of (Z)-N-(1,3-dihydroxytetradecan-2-yl)-3-hydroxyhexacos-11-enamide (CID 138165121) is (Z)-N-(1,3-dihydroxytetradecan-2-yl)-3-hydroxyhexacos-11-enamide.
What is the SMILES notation for (Z)-N-(1,3-dihydroxytetradecan-2-yl)-3-hydroxyhexacos-11-enamide?
The canonical SMILES for (Z)-N-(1,3-dihydroxytetradecan-2-yl)-3-hydroxyhexacos-11-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCC.
What is the InChIKey of (Z)-N-(1,3-dihydroxytetradecan-2-yl)-3-hydroxyhexacos-11-enamide?
The InChIKey is GXDFETOJJWJMGE-DQRAZIAOSA-N. The full InChI is InChI=1S/C40H79NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-27-29-31-33-37(43)35-40(45)41-38(36-42)39(44)34-32-30-28-25-12-10-8-6-4-2/h21-22,37-39,42-44H,3-20,23-36H2,1-2H3,(H,41,45)/b22-21-.
What are the key properties of (Z)-N-(1,3-dihydroxytetradecan-2-yl)-3-hydroxyhexacos-11-enamide?
(Z)-N-(1,3-dihydroxytetradecan-2-yl)-3-hydroxyhexacos-11-enamide has a molecular weight of 638.08 g/mol, XLogP of 10.87, 36 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,3-dihydroxytetradecan-2-yl)-3-hydroxyhexacos-11-enamide is sourced from PubChem (CID 138165121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).