(Z)-N-(1,3,4-trihydroxyheptadecan-2-yl)heptacos-12-enamide

C44H87NO4 — CID 138131514

IUPAC(Z)-N-(1,3,4-trihydroxyheptadecan-2-yl)heptacos-12-enamide
SMILESCCCCCCCCCCCCCC/C=C\CCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCC
InChIInChI=1S/C44H87NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-43(48)45-41(40-46)44(49)42(47)38-36-34-32-30-28-14-12-10-8-6-4-2/h22-23,41-42,44,46-47,49H,3-21,24-40H2,1-2H3,(H,45,48)/b23-22-
InChIKeyBWWDSBGNYBNBNH-FCQUAONHSA-N
MW694.18 g/mol
LogP12.43
Rot. Bonds40

About (Z)-N-(1,3,4-trihydroxyheptadecan-2-yl)heptacos-12-enamide

(Z)-N-(1,3,4-trihydroxyheptadecan-2-yl)heptacos-12-enamide (PubChem CID 138131514) has the molecular formula C44H87NO4 and a molecular weight of 694.18 g/mol. Its IUPAC name is (Z)-N-(1,3,4-trihydroxyheptadecan-2-yl)heptacos-12-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3,4-trihydroxyheptadecan-2-yl)heptacos-12-enamide
PubChem CID138131514
Molecular FormulaC44H87NO4
Molecular Weight694.18 g/mol
Exact Mass693.66
IUPAC Name(Z)-N-(1,3,4-trihydroxyheptadecan-2-yl)heptacos-12-enamide
SMILESCCCCCCCCCCCCCC/C=C\CCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCC
InChIInChI=1S/C44H87NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-43(48)45-41(40-46)44(49)42(47)38-36-34-32-30-28-14-12-10-8-6-4-2/h22-23,41-42,44,46-47,49H,3-21,24-40H2,1-2H3,(H,45,48)/b23-22-
InChIKeyBWWDSBGNYBNBNH-FCQUAONHSA-N
XLogP12.43
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.18
LogP ≤ 512.43
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-trihydroxyicosan-2-yl)hexadec-7-enamide
CID 138291642

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,3,4-trihydroxyheptadecan-2-yl)heptacos-12-enamide?
The IUPAC name of (Z)-N-(1,3,4-trihydroxyheptadecan-2-yl)heptacos-12-enamide (CID 138131514) is (Z)-N-(1,3,4-trihydroxyheptadecan-2-yl)heptacos-12-enamide.
What is the SMILES notation for (Z)-N-(1,3,4-trihydroxyheptadecan-2-yl)heptacos-12-enamide?
The canonical SMILES for (Z)-N-(1,3,4-trihydroxyheptadecan-2-yl)heptacos-12-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-(1,3,4-trihydroxyheptadecan-2-yl)heptacos-12-enamide?
The InChIKey is BWWDSBGNYBNBNH-FCQUAONHSA-N. The full InChI is InChI=1S/C44H87NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-43(48)45-41(40-46)44(49)42(47)38-36-34-32-30-28-14-12-10-8-6-4-2/h22-23,41-42,44,46-47,49H,3-21,24-40H2,1-2H3,(H,45,48)/b23-22-.
What are the key properties of (Z)-N-(1,3,4-trihydroxyheptadecan-2-yl)heptacos-12-enamide?
(Z)-N-(1,3,4-trihydroxyheptadecan-2-yl)heptacos-12-enamide has a molecular weight of 694.18 g/mol, XLogP of 12.43, 40 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-trihydroxyheptadecan-2-yl)heptacos-12-enamide is sourced from PubChem (CID 138131514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).