(Z)-N-(1,3-dihydroxyheptadecan-2-yl)tetradec-9-enamide

C31H61NO3 — CID 138124007

IUPAC(Z)-N-(1,3-dihydroxyheptadecan-2-yl)tetradec-9-enamide
SMILESCCCC/C=C\CCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C31H61NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-30(34)29(28-33)32-31(35)27-25-23-21-19-16-14-12-10-8-6-4-2/h10,12,29-30,33-34H,3-9,11,13-28H2,1-2H3,(H,32,35)/b12-10-
InChIKeyAZOPSGVGTRYJBO-BENRWUELSA-N
MW495.83 g/mol
LogP8.39
Rot. Bonds27

About (Z)-N-(1,3-dihydroxyheptadecan-2-yl)tetradec-9-enamide

(Z)-N-(1,3-dihydroxyheptadecan-2-yl)tetradec-9-enamide (PubChem CID 138124007) has the molecular formula C31H61NO3 and a molecular weight of 495.83 g/mol. Its IUPAC name is (Z)-N-(1,3-dihydroxyheptadecan-2-yl)tetradec-9-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3-dihydroxyheptadecan-2-yl)tetradec-9-enamide
PubChem CID138124007
Molecular FormulaC31H61NO3
Molecular Weight495.83 g/mol
Exact Mass495.47
IUPAC Name(Z)-N-(1,3-dihydroxyheptadecan-2-yl)tetradec-9-enamide
SMILESCCCC/C=C\CCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C31H61NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-30(34)29(28-33)32-31(35)27-25-23-21-19-16-14-12-10-8-6-4-2/h10,12,29-30,33-34H,3-9,11,13-28H2,1-2H3,(H,32,35)/b12-10-
InChIKeyAZOPSGVGTRYJBO-BENRWUELSA-N
XLogP8.39
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.83
LogP ≤ 58.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,3-dihydroxyheptadecan-2-yl)tetradec-9-enamide?
The IUPAC name of (Z)-N-(1,3-dihydroxyheptadecan-2-yl)tetradec-9-enamide (CID 138124007) is (Z)-N-(1,3-dihydroxyheptadecan-2-yl)tetradec-9-enamide.
What is the SMILES notation for (Z)-N-(1,3-dihydroxyheptadecan-2-yl)tetradec-9-enamide?
The canonical SMILES for (Z)-N-(1,3-dihydroxyheptadecan-2-yl)tetradec-9-enamide is CCCC/C=C\CCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-(1,3-dihydroxyheptadecan-2-yl)tetradec-9-enamide?
The InChIKey is AZOPSGVGTRYJBO-BENRWUELSA-N. The full InChI is InChI=1S/C31H61NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-30(34)29(28-33)32-31(35)27-25-23-21-19-16-14-12-10-8-6-4-2/h10,12,29-30,33-34H,3-9,11,13-28H2,1-2H3,(H,32,35)/b12-10-.
What are the key properties of (Z)-N-(1,3-dihydroxyheptadecan-2-yl)tetradec-9-enamide?
(Z)-N-(1,3-dihydroxyheptadecan-2-yl)tetradec-9-enamide has a molecular weight of 495.83 g/mol, XLogP of 8.39, 27 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,3-dihydroxyheptadecan-2-yl)tetradec-9-enamide is sourced from PubChem (CID 138124007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).