(Z)-N-(1,3,4-trihydroxyicosan-2-yl)hexadec-7-enamide

C36H71NO4 — CID 138291642

IUPAC(Z)-N-(1,3,4-trihydroxyicosan-2-yl)hexadec-7-enamide
SMILESCCCCCCCC/C=C\CCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C36H71NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-34(39)36(41)33(32-38)37-35(40)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h18,21,33-34,36,38-39,41H,3-17,19-20,22-32H2,1-2H3,(H,37,40)/b21-18-
InChIKeyWTGVMDQZLYYWKQ-UZYVYHOESA-N
MW581.97 g/mol
LogP9.31
Rot. Bonds32

About (Z)-N-(1,3,4-trihydroxyicosan-2-yl)hexadec-7-enamide

(Z)-N-(1,3,4-trihydroxyicosan-2-yl)hexadec-7-enamide (PubChem CID 138291642) has the molecular formula C36H71NO4 and a molecular weight of 581.97 g/mol. Its IUPAC name is (Z)-N-(1,3,4-trihydroxyicosan-2-yl)hexadec-7-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3,4-trihydroxyicosan-2-yl)hexadec-7-enamide
PubChem CID138291642
Molecular FormulaC36H71NO4
Molecular Weight581.97 g/mol
Exact Mass581.54
IUPAC Name(Z)-N-(1,3,4-trihydroxyicosan-2-yl)hexadec-7-enamide
SMILESCCCCCCCC/C=C\CCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C36H71NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-34(39)36(41)33(32-38)37-35(40)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h18,21,33-34,36,38-39,41H,3-17,19-20,22-32H2,1-2H3,(H,37,40)/b21-18-
InChIKeyWTGVMDQZLYYWKQ-UZYVYHOESA-N
XLogP9.31
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.97
LogP ≤ 59.31
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-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-trihydroxyheptadecan-2-yl)heptacos-12-enamide
CID 138131514

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,3,4-trihydroxyicosan-2-yl)hexadec-7-enamide?
The IUPAC name of (Z)-N-(1,3,4-trihydroxyicosan-2-yl)hexadec-7-enamide (CID 138291642) is (Z)-N-(1,3,4-trihydroxyicosan-2-yl)hexadec-7-enamide.
What is the SMILES notation for (Z)-N-(1,3,4-trihydroxyicosan-2-yl)hexadec-7-enamide?
The canonical SMILES for (Z)-N-(1,3,4-trihydroxyicosan-2-yl)hexadec-7-enamide is CCCCCCCC/C=C\CCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-(1,3,4-trihydroxyicosan-2-yl)hexadec-7-enamide?
The InChIKey is WTGVMDQZLYYWKQ-UZYVYHOESA-N. The full InChI is InChI=1S/C36H71NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-34(39)36(41)33(32-38)37-35(40)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h18,21,33-34,36,38-39,41H,3-17,19-20,22-32H2,1-2H3,(H,37,40)/b21-18-.
What are the key properties of (Z)-N-(1,3,4-trihydroxyicosan-2-yl)hexadec-7-enamide?
(Z)-N-(1,3,4-trihydroxyicosan-2-yl)hexadec-7-enamide has a molecular weight of 581.97 g/mol, XLogP of 9.31, 32 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-trihydroxyicosan-2-yl)hexadec-7-enamide is sourced from PubChem (CID 138291642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).