(Z)-N-(1,3,4-trihydroxyhexadecan-2-yl)pentadec-9-enamide

C31H61NO4 — CID 138151722

IUPAC(Z)-N-(1,3,4-trihydroxyhexadecan-2-yl)pentadec-9-enamide
SMILESCCCCC/C=C\CCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCC
InChIInChI=1S/C31H61NO4/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-30(35)32-28(27-33)31(36)29(34)25-23-21-19-17-14-12-10-8-6-4-2/h11,13,28-29,31,33-34,36H,3-10,12,14-27H2,1-2H3,(H,32,35)/b13-11-
InChIKeyFHAJKBINLAYKAG-QBFSEMIESA-N
MW511.83 g/mol
LogP7.36
Rot. Bonds27

About (Z)-N-(1,3,4-trihydroxyhexadecan-2-yl)pentadec-9-enamide

(Z)-N-(1,3,4-trihydroxyhexadecan-2-yl)pentadec-9-enamide (PubChem CID 138151722) has the molecular formula C31H61NO4 and a molecular weight of 511.83 g/mol. Its IUPAC name is (Z)-N-(1,3,4-trihydroxyhexadecan-2-yl)pentadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3,4-trihydroxyhexadecan-2-yl)pentadec-9-enamide
PubChem CID138151722
Molecular FormulaC31H61NO4
Molecular Weight511.83 g/mol
Exact Mass511.46
IUPAC Name(Z)-N-(1,3,4-trihydroxyhexadecan-2-yl)pentadec-9-enamide
SMILESCCCCC/C=C\CCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCC
InChIInChI=1S/C31H61NO4/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-30(35)32-28(27-33)31(36)29(34)25-23-21-19-17-14-12-10-8-6-4-2/h11,13,28-29,31,33-34,36H,3-10,12,14-27H2,1-2H3,(H,32,35)/b13-11-
InChIKeyFHAJKBINLAYKAG-QBFSEMIESA-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-(1,3,4-trihydroxynonadecan-2-yl)heptacos-12-enamide
CID 138303353
(Z)-N-(1,3,4-trihydroxytetradecan-2-yl)henicos-9-enamide
CID 138160180
(Z)-N-(1,3,4-trihydroxyhexadecan-2-yl)icos-11-enamide
CID 138225246
(Z)-N-(1,3,4-trihydroxyoctadecan-2-yl)octatriacont-21-enamide
CID 138252276
(Z)-N-(1,3,4-trihydroxyhexadecan-2-yl)dotriacont-17-enamide
CID 138135319
(Z)-N-(1,3,4-trihydroxyheptacosan-2-yl)octatriacont-21-enamide
CID 138188962
(Z)-N-(1,3,4-trihydroxytetracosan-2-yl)octacos-13-enamide
CID 138197726
(Z)-N-(1,3,4-trihydroxytetracosan-2-yl)octatriacont-21-enamide
CID 138256782
(Z)-N-(1,3,4-trihydroxypentadecan-2-yl)pentadec-9-enamide
CID 138246326
(Z)-N-(1,3,4-trihydroxynonacosan-2-yl)hexadec-7-enamide
CID 138220018
(Z)-N-(1,3,4-trihydroxyicosan-2-yl)hexadec-7-enamide
CID 138291642
(Z)-N-(1,3,4-trihydroxyheptadecan-2-yl)heptacos-12-enamide
CID 138131514

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,3,4-trihydroxyhexadecan-2-yl)pentadec-9-enamide?
The IUPAC name of (Z)-N-(1,3,4-trihydroxyhexadecan-2-yl)pentadec-9-enamide (CID 138151722) is (Z)-N-(1,3,4-trihydroxyhexadecan-2-yl)pentadec-9-enamide.
What is the SMILES notation for (Z)-N-(1,3,4-trihydroxyhexadecan-2-yl)pentadec-9-enamide?
The canonical SMILES for (Z)-N-(1,3,4-trihydroxyhexadecan-2-yl)pentadec-9-enamide is CCCCC/C=C\CCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCC.
What is the InChIKey of (Z)-N-(1,3,4-trihydroxyhexadecan-2-yl)pentadec-9-enamide?
The InChIKey is FHAJKBINLAYKAG-QBFSEMIESA-N. The full InChI is InChI=1S/C31H61NO4/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-30(35)32-28(27-33)31(36)29(34)25-23-21-19-17-14-12-10-8-6-4-2/h11,13,28-29,31,33-34,36H,3-10,12,14-27H2,1-2H3,(H,32,35)/b13-11-.
What are the key properties of (Z)-N-(1,3,4-trihydroxyhexadecan-2-yl)pentadec-9-enamide?
(Z)-N-(1,3,4-trihydroxyhexadecan-2-yl)pentadec-9-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-(1,3,4-trihydroxyhexadecan-2-yl)pentadec-9-enamide is sourced from PubChem (CID 138151722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).