(9Z,12Z)-1-(2H-benzotriazol-4-yl)octadeca-9,12-dien-1-one

C24H35N3O — CID 141060807

IUPAC(9Z,12Z)-1-(2H-benzotriazol-4-yl)octadeca-9,12-dien-1-one
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)c1cccc2n[nH]nc12
InChIInChI=1S/C24H35N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(28)21-18-17-19-22-24(21)26-27-25-22/h6-7,9-10,17-19H,2-5,8,11-16,20H2,1H3,(H,25,26,27)/b7-6-,10-9-
InChIKeyHCHDRQOGHPJOQQ-HZJYTTRNSA-N
MW381.56 g/mol
LogP6.95
Rot. Bonds15

About (9Z,12Z)-1-(2H-benzotriazol-4-yl)octadeca-9,12-dien-1-one

(9Z,12Z)-1-(2H-benzotriazol-4-yl)octadeca-9,12-dien-1-one (PubChem CID 141060807) has the molecular formula C24H35N3O and a molecular weight of 381.56 g/mol. Its IUPAC name is (9Z,12Z)-1-(2H-benzotriazol-4-yl)octadeca-9,12-dien-1-one.

Molecular Properties

Compound Name(9Z,12Z)-1-(2H-benzotriazol-4-yl)octadeca-9,12-dien-1-one
PubChem CID141060807
Molecular FormulaC24H35N3O
Molecular Weight381.56 g/mol
Exact Mass381.28
IUPAC Name(9Z,12Z)-1-(2H-benzotriazol-4-yl)octadeca-9,12-dien-1-one
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)c1cccc2n[nH]nc12
InChIInChI=1S/C24H35N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(28)21-18-17-19-22-24(21)26-27-25-22/h6-7,9-10,17-19H,2-5,8,11-16,20H2,1H3,(H,25,26,27)/b7-6-,10-9-
InChIKeyHCHDRQOGHPJOQQ-HZJYTTRNSA-N
XLogP6.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (9Z,12Z)-1-(2H-benzotriazol-4-yl)octadeca-9,12-dien-1-one with MolForge

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Related Compounds

1-(2H-benzotriazol-4-yl)octan-1-one
CID 141420128
(Z)-1-(2-hydroxyphenyl)octadec-9-en-1-one
CID 174651259
(Z)-1-(2,6-dihydroxyphenyl)octadec-8-en-1-one
CID 10948772
1-(1-methyl-2-octadec-9-enoylpyridin-1-ium-3-yl)octadec-9-en-1-one chloride
CID 68952519
2H-benzotriazole-4-carboxylic acid;tetrabutylphosphanium
CID 175789325
1-(2-hydroxy-3-octanoylphenyl)octan-1-one
CID 23530125
(Z)-1-(4-hydroxyphenyl)octadec-9-en-1-one
CID 14228728
(20Z,23Z)-triaconta-20,23-dien-10-one
CID 126495161
(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
CID 58205069
hexacosa-17,20-dien-9-one
CID 163047379
2-[(9Z,12Z)-octadeca-9,12-dienyl]benzene-1,3-dicarboxamide
CID 175126140
1-[5-(hydroxymethyl)-1H-pyrrol-2-yl]tricosa-14,17-dien-1-one
CID 73105380

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-1-(2H-benzotriazol-4-yl)octadeca-9,12-dien-1-one?
The IUPAC name of (9Z,12Z)-1-(2H-benzotriazol-4-yl)octadeca-9,12-dien-1-one (CID 141060807) is (9Z,12Z)-1-(2H-benzotriazol-4-yl)octadeca-9,12-dien-1-one.
What is the SMILES notation for (9Z,12Z)-1-(2H-benzotriazol-4-yl)octadeca-9,12-dien-1-one?
The canonical SMILES for (9Z,12Z)-1-(2H-benzotriazol-4-yl)octadeca-9,12-dien-1-one is CCCCC/C=C\C/C=C\CCCCCCCC(=O)c1cccc2n[nH]nc12.
What is the InChIKey of (9Z,12Z)-1-(2H-benzotriazol-4-yl)octadeca-9,12-dien-1-one?
The InChIKey is HCHDRQOGHPJOQQ-HZJYTTRNSA-N. The full InChI is InChI=1S/C24H35N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(28)21-18-17-19-22-24(21)26-27-25-22/h6-7,9-10,17-19H,2-5,8,11-16,20H2,1H3,(H,25,26,27)/b7-6-,10-9-.
What are the key properties of (9Z,12Z)-1-(2H-benzotriazol-4-yl)octadeca-9,12-dien-1-one?
(9Z,12Z)-1-(2H-benzotriazol-4-yl)octadeca-9,12-dien-1-one has a molecular weight of 381.56 g/mol, XLogP of 6.95, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-1-(2H-benzotriazol-4-yl)octadeca-9,12-dien-1-one is sourced from PubChem (CID 141060807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).