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

C34H67NO4 — CID 138234394

IUPAC(Z)-N-(1,3-dihydroxytetradecan-2-yl)-3-hydroxyicos-11-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCC
InChIInChI=1S/C34H67NO4/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-31(37)29-34(39)35-32(30-36)33(38)28-26-24-22-19-12-10-8-6-4-2/h15-16,31-33,36-38H,3-14,17-30H2,1-2H3,(H,35,39)/b16-15-
InChIKeyPENWMOAAGZFKED-NXVVXOECSA-N
MW553.91 g/mol
LogP8.53
Rot. Bonds30

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

(Z)-N-(1,3-dihydroxytetradecan-2-yl)-3-hydroxyicos-11-enamide (PubChem CID 138234394) has the molecular formula C34H67NO4 and a molecular weight of 553.91 g/mol. Its IUPAC name is (Z)-N-(1,3-dihydroxytetradecan-2-yl)-3-hydroxyicos-11-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3-dihydroxytetradecan-2-yl)-3-hydroxyicos-11-enamide
PubChem CID138234394
Molecular FormulaC34H67NO4
Molecular Weight553.91 g/mol
Exact Mass553.51
IUPAC Name(Z)-N-(1,3-dihydroxytetradecan-2-yl)-3-hydroxyicos-11-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCC
InChIInChI=1S/C34H67NO4/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-31(37)29-34(39)35-32(30-36)33(38)28-26-24-22-19-12-10-8-6-4-2/h15-16,31-33,36-38H,3-14,17-30H2,1-2H3,(H,35,39)/b16-15-
InChIKeyPENWMOAAGZFKED-NXVVXOECSA-N
XLogP8.53
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.91
LogP ≤ 58.53
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-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
(Z)-N-(1,3-dihydroxytetradecan-2-yl)-3-hydroxyhexacos-11-enamide
CID 138165121

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,3-dihydroxytetradecan-2-yl)-3-hydroxyicos-11-enamide?
The IUPAC name of (Z)-N-(1,3-dihydroxytetradecan-2-yl)-3-hydroxyicos-11-enamide (CID 138234394) is (Z)-N-(1,3-dihydroxytetradecan-2-yl)-3-hydroxyicos-11-enamide.
What is the SMILES notation for (Z)-N-(1,3-dihydroxytetradecan-2-yl)-3-hydroxyicos-11-enamide?
The canonical SMILES for (Z)-N-(1,3-dihydroxytetradecan-2-yl)-3-hydroxyicos-11-enamide is CCCCCCCC/C=C\CCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCC.
What is the InChIKey of (Z)-N-(1,3-dihydroxytetradecan-2-yl)-3-hydroxyicos-11-enamide?
The InChIKey is PENWMOAAGZFKED-NXVVXOECSA-N. The full InChI is InChI=1S/C34H67NO4/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-31(37)29-34(39)35-32(30-36)33(38)28-26-24-22-19-12-10-8-6-4-2/h15-16,31-33,36-38H,3-14,17-30H2,1-2H3,(H,35,39)/b16-15-.
What are the key properties of (Z)-N-(1,3-dihydroxytetradecan-2-yl)-3-hydroxyicos-11-enamide?
(Z)-N-(1,3-dihydroxytetradecan-2-yl)-3-hydroxyicos-11-enamide has a molecular weight of 553.91 g/mol, XLogP of 8.53, 30 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-hydroxyicos-11-enamide is sourced from PubChem (CID 138234394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).