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

C30H59NO4 — CID 138246326

IUPAC(Z)-N-(1,3,4-trihydroxypentadecan-2-yl)pentadec-9-enamide
SMILESCCCCC/C=C\CCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCC
InChIInChI=1S/C30H59NO4/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-29(34)31-27(26-32)30(35)28(33)24-22-20-18-16-12-10-8-6-4-2/h11,13,27-28,30,32-33,35H,3-10,12,14-26H2,1-2H3,(H,31,34)/b13-11-
InChIKeyQPHYOPOPQPHEQG-QBFSEMIESA-N
MW497.81 g/mol
LogP6.97
Rot. Bonds26

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

(Z)-N-(1,3,4-trihydroxypentadecan-2-yl)pentadec-9-enamide (PubChem CID 138246326) has the molecular formula C30H59NO4 and a molecular weight of 497.81 g/mol. Its IUPAC name is (Z)-N-(1,3,4-trihydroxypentadecan-2-yl)pentadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3,4-trihydroxypentadecan-2-yl)pentadec-9-enamide
PubChem CID138246326
Molecular FormulaC30H59NO4
Molecular Weight497.81 g/mol
Exact Mass497.44
IUPAC Name(Z)-N-(1,3,4-trihydroxypentadecan-2-yl)pentadec-9-enamide
SMILESCCCCC/C=C\CCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCC
InChIInChI=1S/C30H59NO4/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-29(34)31-27(26-32)30(35)28(33)24-22-20-18-16-12-10-8-6-4-2/h11,13,27-28,30,32-33,35H,3-10,12,14-26H2,1-2H3,(H,31,34)/b13-11-
InChIKeyQPHYOPOPQPHEQG-QBFSEMIESA-N
XLogP6.97
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.81
LogP ≤ 56.97
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-trihydroxyhexadecan-2-yl)pentadec-9-enamide
CID 138151722
(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-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-trihydroxypentadecan-2-yl)pentadec-9-enamide?
The IUPAC name of (Z)-N-(1,3,4-trihydroxypentadecan-2-yl)pentadec-9-enamide (CID 138246326) is (Z)-N-(1,3,4-trihydroxypentadecan-2-yl)pentadec-9-enamide.
What is the SMILES notation for (Z)-N-(1,3,4-trihydroxypentadecan-2-yl)pentadec-9-enamide?
The canonical SMILES for (Z)-N-(1,3,4-trihydroxypentadecan-2-yl)pentadec-9-enamide is CCCCC/C=C\CCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCC.
What is the InChIKey of (Z)-N-(1,3,4-trihydroxypentadecan-2-yl)pentadec-9-enamide?
The InChIKey is QPHYOPOPQPHEQG-QBFSEMIESA-N. The full InChI is InChI=1S/C30H59NO4/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-29(34)31-27(26-32)30(35)28(33)24-22-20-18-16-12-10-8-6-4-2/h11,13,27-28,30,32-33,35H,3-10,12,14-26H2,1-2H3,(H,31,34)/b13-11-.
What are the key properties of (Z)-N-(1,3,4-trihydroxypentadecan-2-yl)pentadec-9-enamide?
(Z)-N-(1,3,4-trihydroxypentadecan-2-yl)pentadec-9-enamide has a molecular weight of 497.81 g/mol, XLogP of 6.97, 26 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-trihydroxypentadecan-2-yl)pentadec-9-enamide is sourced from PubChem (CID 138246326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).