(Z)-N-(1,3-dihydroxypentadecan-2-yl)-3-hydroxyhexadec-7-enamide

C31H61NO4 — CID 138234671

IUPAC(Z)-N-(1,3-dihydroxypentadecan-2-yl)-3-hydroxyhexadec-7-enamide
SMILESCCCCCCCC/C=C\CCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCC
InChIInChI=1S/C31H61NO4/c1-3-5-7-9-11-13-15-16-18-20-22-24-28(34)26-31(36)32-29(27-33)30(35)25-23-21-19-17-14-12-10-8-6-4-2/h16,18,28-30,33-35H,3-15,17,19-27H2,1-2H3,(H,32,36)/b18-16-
InChIKeyPFJOKMLFQDHSBR-VLGSPTGOSA-N
MW511.83 g/mol
LogP7.36
Rot. Bonds27

About (Z)-N-(1,3-dihydroxypentadecan-2-yl)-3-hydroxyhexadec-7-enamide

(Z)-N-(1,3-dihydroxypentadecan-2-yl)-3-hydroxyhexadec-7-enamide (PubChem CID 138234671) has the molecular formula C31H61NO4 and a molecular weight of 511.83 g/mol. Its IUPAC name is (Z)-N-(1,3-dihydroxypentadecan-2-yl)-3-hydroxyhexadec-7-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3-dihydroxypentadecan-2-yl)-3-hydroxyhexadec-7-enamide
PubChem CID138234671
Molecular FormulaC31H61NO4
Molecular Weight511.83 g/mol
Exact Mass511.46
IUPAC Name(Z)-N-(1,3-dihydroxypentadecan-2-yl)-3-hydroxyhexadec-7-enamide
SMILESCCCCCCCC/C=C\CCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCC
InChIInChI=1S/C31H61NO4/c1-3-5-7-9-11-13-15-16-18-20-22-24-28(34)26-31(36)32-29(27-33)30(35)25-23-21-19-17-14-12-10-8-6-4-2/h16,18,28-30,33-35H,3-15,17,19-27H2,1-2H3,(H,32,36)/b18-16-
InChIKeyPFJOKMLFQDHSBR-VLGSPTGOSA-N
XLogP7.36
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.83
LogP ≤ 57.36
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-dihydroxypentadecan-2-yl)-3-hydroxyhexadec-7-enamide?
The IUPAC name of (Z)-N-(1,3-dihydroxypentadecan-2-yl)-3-hydroxyhexadec-7-enamide (CID 138234671) is (Z)-N-(1,3-dihydroxypentadecan-2-yl)-3-hydroxyhexadec-7-enamide.
What is the SMILES notation for (Z)-N-(1,3-dihydroxypentadecan-2-yl)-3-hydroxyhexadec-7-enamide?
The canonical SMILES for (Z)-N-(1,3-dihydroxypentadecan-2-yl)-3-hydroxyhexadec-7-enamide is CCCCCCCC/C=C\CCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCC.
What is the InChIKey of (Z)-N-(1,3-dihydroxypentadecan-2-yl)-3-hydroxyhexadec-7-enamide?
The InChIKey is PFJOKMLFQDHSBR-VLGSPTGOSA-N. The full InChI is InChI=1S/C31H61NO4/c1-3-5-7-9-11-13-15-16-18-20-22-24-28(34)26-31(36)32-29(27-33)30(35)25-23-21-19-17-14-12-10-8-6-4-2/h16,18,28-30,33-35H,3-15,17,19-27H2,1-2H3,(H,32,36)/b18-16-.
What are the key properties of (Z)-N-(1,3-dihydroxypentadecan-2-yl)-3-hydroxyhexadec-7-enamide?
(Z)-N-(1,3-dihydroxypentadecan-2-yl)-3-hydroxyhexadec-7-enamide has a molecular weight of 511.83 g/mol, XLogP of 7.36, 27 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,3-dihydroxypentadecan-2-yl)-3-hydroxyhexadec-7-enamide is sourced from PubChem (CID 138234671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).