(9Z,12Z)-N-[1-(2-methylphenyl)ethyl]octadeca-9,12-dienamide

C27H43NO — CID 162671404

IUPAC(9Z,12Z)-N-[1-(2-methylphenyl)ethyl]octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(C)c1ccccc1C
InChIInChI=1S/C27H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-27(29)28-25(3)26-22-20-19-21-24(26)2/h8-9,11-12,19-22,25H,4-7,10,13-18,23H2,1-3H3,(H,28,29)/b9-8-,12-11-
InChIKeyGUNCGATWHCTDJD-MURFETPASA-N
MW397.65 g/mol
LogP7.99
Rot. Bonds16

About (9Z,12Z)-N-[1-(2-methylphenyl)ethyl]octadeca-9,12-dienamide

(9Z,12Z)-N-[1-(2-methylphenyl)ethyl]octadeca-9,12-dienamide (PubChem CID 162671404) has the molecular formula C27H43NO and a molecular weight of 397.65 g/mol. Its IUPAC name is (9Z,12Z)-N-[1-(2-methylphenyl)ethyl]octadeca-9,12-dienamide.

Molecular Properties

Compound Name(9Z,12Z)-N-[1-(2-methylphenyl)ethyl]octadeca-9,12-dienamide
PubChem CID162671404
Molecular FormulaC27H43NO
Molecular Weight397.65 g/mol
Exact Mass397.33
IUPAC Name(9Z,12Z)-N-[1-(2-methylphenyl)ethyl]octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(C)c1ccccc1C
InChIInChI=1S/C27H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-27(29)28-25(3)26-22-20-19-21-24(26)2/h8-9,11-12,19-22,25H,4-7,10,13-18,23H2,1-3H3,(H,28,29)/b9-8-,12-11-
InChIKeyGUNCGATWHCTDJD-MURFETPASA-N
XLogP7.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.65
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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)-N-[1-(2-methylphenyl)ethyl]octadeca-9,12-dienamide?
The IUPAC name of (9Z,12Z)-N-[1-(2-methylphenyl)ethyl]octadeca-9,12-dienamide (CID 162671404) is (9Z,12Z)-N-[1-(2-methylphenyl)ethyl]octadeca-9,12-dienamide.
What is the SMILES notation for (9Z,12Z)-N-[1-(2-methylphenyl)ethyl]octadeca-9,12-dienamide?
The canonical SMILES for (9Z,12Z)-N-[1-(2-methylphenyl)ethyl]octadeca-9,12-dienamide is CCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(C)c1ccccc1C.
What is the InChIKey of (9Z,12Z)-N-[1-(2-methylphenyl)ethyl]octadeca-9,12-dienamide?
The InChIKey is GUNCGATWHCTDJD-MURFETPASA-N. The full InChI is InChI=1S/C27H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-27(29)28-25(3)26-22-20-19-21-24(26)2/h8-9,11-12,19-22,25H,4-7,10,13-18,23H2,1-3H3,(H,28,29)/b9-8-,12-11-.
What are the key properties of (9Z,12Z)-N-[1-(2-methylphenyl)ethyl]octadeca-9,12-dienamide?
(9Z,12Z)-N-[1-(2-methylphenyl)ethyl]octadeca-9,12-dienamide has a molecular weight of 397.65 g/mol, XLogP of 7.99, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-N-[1-(2-methylphenyl)ethyl]octadeca-9,12-dienamide is sourced from PubChem (CID 162671404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).