(9Z,12Z,15Z)-N-[2-(2-propylpentanoylamino)ethyl]octadeca-9,12,15-trienamide

C28H50N2O2 — CID 162650105

IUPAC(9Z,12Z,15Z)-N-[2-(2-propylpentanoylamino)ethyl]octadeca-9,12,15-trienamide
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCCNC(=O)C(CCC)CCC
InChIInChI=1S/C28H50N2O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(31)29-24-25-30-28(32)26(21-5-2)22-6-3/h7-8,10-11,13-14,26H,4-6,9,12,15-25H2,1-3H3,(H,29,31)(H,30,32)/b8-7-,11-10-,14-13-
InChIKeyAQBBPZJAPCGKPR-JPFHKJGASA-N
MW446.72 g/mol
LogP7.02
Rot. Bonds21

About (9Z,12Z,15Z)-N-[2-(2-propylpentanoylamino)ethyl]octadeca-9,12,15-trienamide

(9Z,12Z,15Z)-N-[2-(2-propylpentanoylamino)ethyl]octadeca-9,12,15-trienamide (PubChem CID 162650105) has the molecular formula C28H50N2O2 and a molecular weight of 446.72 g/mol. Its IUPAC name is (9Z,12Z,15Z)-N-[2-(2-propylpentanoylamino)ethyl]octadeca-9,12,15-trienamide.

Molecular Properties

Compound Name(9Z,12Z,15Z)-N-[2-(2-propylpentanoylamino)ethyl]octadeca-9,12,15-trienamide
PubChem CID162650105
Molecular FormulaC28H50N2O2
Molecular Weight446.72 g/mol
Exact Mass446.39
IUPAC Name(9Z,12Z,15Z)-N-[2-(2-propylpentanoylamino)ethyl]octadeca-9,12,15-trienamide
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCCNC(=O)C(CCC)CCC
InChIInChI=1S/C28H50N2O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(31)29-24-25-30-28(32)26(21-5-2)22-6-3/h7-8,10-11,13-14,26H,4-6,9,12,15-25H2,1-3H3,(H,29,31)(H,30,32)/b8-7-,11-10-,14-13-
InChIKeyAQBBPZJAPCGKPR-JPFHKJGASA-N
XLogP7.02
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (9Z,12Z,15Z)-N-[2-(2-propylpentanoylamino)ethyl]octadeca-9,12,15-trienamide?
The IUPAC name of (9Z,12Z,15Z)-N-[2-(2-propylpentanoylamino)ethyl]octadeca-9,12,15-trienamide (CID 162650105) is (9Z,12Z,15Z)-N-[2-(2-propylpentanoylamino)ethyl]octadeca-9,12,15-trienamide.
What is the SMILES notation for (9Z,12Z,15Z)-N-[2-(2-propylpentanoylamino)ethyl]octadeca-9,12,15-trienamide?
The canonical SMILES for (9Z,12Z,15Z)-N-[2-(2-propylpentanoylamino)ethyl]octadeca-9,12,15-trienamide is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCCNC(=O)C(CCC)CCC.
What is the InChIKey of (9Z,12Z,15Z)-N-[2-(2-propylpentanoylamino)ethyl]octadeca-9,12,15-trienamide?
The InChIKey is AQBBPZJAPCGKPR-JPFHKJGASA-N. The full InChI is InChI=1S/C28H50N2O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(31)29-24-25-30-28(32)26(21-5-2)22-6-3/h7-8,10-11,13-14,26H,4-6,9,12,15-25H2,1-3H3,(H,29,31)(H,30,32)/b8-7-,11-10-,14-13-.
What are the key properties of (9Z,12Z,15Z)-N-[2-(2-propylpentanoylamino)ethyl]octadeca-9,12,15-trienamide?
(9Z,12Z,15Z)-N-[2-(2-propylpentanoylamino)ethyl]octadeca-9,12,15-trienamide has a molecular weight of 446.72 g/mol, XLogP of 7.02, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z,15Z)-N-[2-(2-propylpentanoylamino)ethyl]octadeca-9,12,15-trienamide is sourced from PubChem (CID 162650105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).