(9Z,12Z,15Z)-N-[(3-methoxyphenyl)methyl]octadeca-9,12,15-trienamide

C26H39NO2 — CID 73353637

IUPAC(9Z,12Z,15Z)-N-[(3-methoxyphenyl)methyl]octadeca-9,12,15-trienamide
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1
InChIInChI=1S/C26H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26(28)27-23-24-19-18-20-25(22-24)29-2/h4-5,7-8,10-11,18-20,22H,3,6,9,12-17,21,23H2,1-2H3,(H,27,28)/b5-4-,8-7-,11-10-
InChIKeyXKHCEDYSKNATME-YSTUJMKBSA-N
MW397.60 g/mol
LogP6.90
Rot. Bonds16

About (9Z,12Z,15Z)-N-[(3-methoxyphenyl)methyl]octadeca-9,12,15-trienamide

(9Z,12Z,15Z)-N-[(3-methoxyphenyl)methyl]octadeca-9,12,15-trienamide (PubChem CID 73353637) has the molecular formula C26H39NO2 and a molecular weight of 397.60 g/mol. Its IUPAC name is (9Z,12Z,15Z)-N-[(3-methoxyphenyl)methyl]octadeca-9,12,15-trienamide.

Molecular Properties

Compound Name(9Z,12Z,15Z)-N-[(3-methoxyphenyl)methyl]octadeca-9,12,15-trienamide
PubChem CID73353637
Molecular FormulaC26H39NO2
Molecular Weight397.60 g/mol
Exact Mass397.30
IUPAC Name(9Z,12Z,15Z)-N-[(3-methoxyphenyl)methyl]octadeca-9,12,15-trienamide
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1
InChIInChI=1S/C26H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26(28)27-23-24-19-18-20-25(22-24)29-2/h4-5,7-8,10-11,18-20,22H,3,6,9,12-17,21,23H2,1-2H3,(H,27,28)/b5-4-,8-7-,11-10-
InChIKeyXKHCEDYSKNATME-YSTUJMKBSA-N
XLogP6.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 56.90
H-Bond Donors ≤ 51
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-[(3-methoxyphenyl)methyl]octadeca-9,12,15-trienamide?
The IUPAC name of (9Z,12Z,15Z)-N-[(3-methoxyphenyl)methyl]octadeca-9,12,15-trienamide (CID 73353637) is (9Z,12Z,15Z)-N-[(3-methoxyphenyl)methyl]octadeca-9,12,15-trienamide.
What is the SMILES notation for (9Z,12Z,15Z)-N-[(3-methoxyphenyl)methyl]octadeca-9,12,15-trienamide?
The canonical SMILES for (9Z,12Z,15Z)-N-[(3-methoxyphenyl)methyl]octadeca-9,12,15-trienamide is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1.
What is the InChIKey of (9Z,12Z,15Z)-N-[(3-methoxyphenyl)methyl]octadeca-9,12,15-trienamide?
The InChIKey is XKHCEDYSKNATME-YSTUJMKBSA-N. The full InChI is InChI=1S/C26H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26(28)27-23-24-19-18-20-25(22-24)29-2/h4-5,7-8,10-11,18-20,22H,3,6,9,12-17,21,23H2,1-2H3,(H,27,28)/b5-4-,8-7-,11-10-.
What are the key properties of (9Z,12Z,15Z)-N-[(3-methoxyphenyl)methyl]octadeca-9,12,15-trienamide?
(9Z,12Z,15Z)-N-[(3-methoxyphenyl)methyl]octadeca-9,12,15-trienamide has a molecular weight of 397.60 g/mol, XLogP of 6.90, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z,15Z)-N-[(3-methoxyphenyl)methyl]octadeca-9,12,15-trienamide is sourced from PubChem (CID 73353637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).