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

C26H41NO2 — CID 73346043

IUPAC(9Z,12Z)-N-[(3-methoxyphenyl)methyl]octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1
InChIInChI=1S/C26H41NO2/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/h7-8,10-11,18-20,22H,3-6,9,12-17,21,23H2,1-2H3,(H,27,28)/b8-7-,11-10-
InChIKeyBMQBTHWVNBJSPS-NQLNTKRDSA-N
MW399.62 g/mol
LogP7.12
Rot. Bonds17

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

(9Z,12Z)-N-[(3-methoxyphenyl)methyl]octadeca-9,12-dienamide (PubChem CID 73346043) has the molecular formula C26H41NO2 and a molecular weight of 399.62 g/mol. Its IUPAC name is (9Z,12Z)-N-[(3-methoxyphenyl)methyl]octadeca-9,12-dienamide.

Molecular Properties

Compound Name(9Z,12Z)-N-[(3-methoxyphenyl)methyl]octadeca-9,12-dienamide
PubChem CID73346043
Molecular FormulaC26H41NO2
Molecular Weight399.62 g/mol
Exact Mass399.31
IUPAC Name(9Z,12Z)-N-[(3-methoxyphenyl)methyl]octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1
InChIInChI=1S/C26H41NO2/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/h7-8,10-11,18-20,22H,3-6,9,12-17,21,23H2,1-2H3,(H,27,28)/b8-7-,11-10-
InChIKeyBMQBTHWVNBJSPS-NQLNTKRDSA-N
XLogP7.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 57.12
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)-N-[(3-methoxyphenyl)methyl]octadeca-9,12-dienamide?
The IUPAC name of (9Z,12Z)-N-[(3-methoxyphenyl)methyl]octadeca-9,12-dienamide (CID 73346043) is (9Z,12Z)-N-[(3-methoxyphenyl)methyl]octadeca-9,12-dienamide.
What is the SMILES notation for (9Z,12Z)-N-[(3-methoxyphenyl)methyl]octadeca-9,12-dienamide?
The canonical SMILES for (9Z,12Z)-N-[(3-methoxyphenyl)methyl]octadeca-9,12-dienamide is CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1.
What is the InChIKey of (9Z,12Z)-N-[(3-methoxyphenyl)methyl]octadeca-9,12-dienamide?
The InChIKey is BMQBTHWVNBJSPS-NQLNTKRDSA-N. The full InChI is InChI=1S/C26H41NO2/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/h7-8,10-11,18-20,22H,3-6,9,12-17,21,23H2,1-2H3,(H,27,28)/b8-7-,11-10-.
What are the key properties of (9Z,12Z)-N-[(3-methoxyphenyl)methyl]octadeca-9,12-dienamide?
(9Z,12Z)-N-[(3-methoxyphenyl)methyl]octadeca-9,12-dienamide has a molecular weight of 399.62 g/mol, XLogP of 7.12, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-N-[(3-methoxyphenyl)methyl]octadeca-9,12-dienamide is sourced from PubChem (CID 73346043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).