4-[[4-(2-methylbutanoyloxy)-2-[(8Z,11Z)-pentadeca-8,11-dienyl]phenyl]diazenyl]benzoic acid

C33H44N2O4 — CID 59927745

IUPAC4-[[4-(2-methylbutanoyloxy)-2-[(8Z,11Z)-pentadeca-8,11-dienyl]phenyl]diazenyl]benzoic acid
SMILESCCC/C=C\C/C=C\CCCCCCCc1cc(OC(=O)C(C)CC)ccc1/N=N/c1ccc(C(=O)O)cc1
InChIInChI=1S/C33H44N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-28-25-30(39-33(38)26(3)5-2)23-24-31(28)35-34-29-21-19-27(20-22-29)32(36)37/h7-8,10-11,19-26H,4-6,9,12-18H2,1-3H3,(H,36,37)/b8-7-,11-10-,35-34+
InChIKeyLXXQZARXQXDMEI-ZZQNDJHQSA-N
MW532.73 g/mol
LogP9.94
Rot. Bonds18

About 4-[[4-(2-methylbutanoyloxy)-2-[(8Z,11Z)-pentadeca-8,11-dienyl]phenyl]diazenyl]benzoic acid

4-[[4-(2-methylbutanoyloxy)-2-[(8Z,11Z)-pentadeca-8,11-dienyl]phenyl]diazenyl]benzoic acid (PubChem CID 59927745) has the molecular formula C33H44N2O4 and a molecular weight of 532.73 g/mol. Its IUPAC name is 4-[[4-(2-methylbutanoyloxy)-2-[(8Z,11Z)-pentadeca-8,11-dienyl]phenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2-methylbutanoyloxy)-2-[(8Z,11Z)-pentadeca-8,11-dienyl]phenyl]diazenyl]benzoic acid
PubChem CID59927745
Molecular FormulaC33H44N2O4
Molecular Weight532.73 g/mol
Exact Mass532.33
IUPAC Name4-[[4-(2-methylbutanoyloxy)-2-[(8Z,11Z)-pentadeca-8,11-dienyl]phenyl]diazenyl]benzoic acid
SMILESCCC/C=C\C/C=C\CCCCCCCc1cc(OC(=O)C(C)CC)ccc1/N=N/c1ccc(C(=O)O)cc1
InChIInChI=1S/C33H44N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-28-25-30(39-33(38)26(3)5-2)23-24-31(28)35-34-29-21-19-27(20-22-29)32(36)37/h7-8,10-11,19-26H,4-6,9,12-18H2,1-3H3,(H,36,37)/b8-7-,11-10-,35-34+
InChIKeyLXXQZARXQXDMEI-ZZQNDJHQSA-N
XLogP9.94
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.73
LogP ≤ 59.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[[5-hydroxy-2-[(8Z,10Z)-tetradeca-8,10-dienyl]phenyl]diazenyl]benzoic acid
CID 11419132
4-[(4-nitrophenyl)diazenyl]-3-[(8E,11E)-pentadeca-8,11-dienyl]phenol
CID 136771628
4-(2-methyldecanoyloxy)benzoic acid
CID 19889091
(3,5-dibutyl-4-hydroxyphenyl) 2-methylicosanoate
CID 175545042
4-[(E)-octadec-9-enyl]benzoic acid
CID 67928676
4-[(2-chloro-4-nitrophenyl)diazenyl]-3-[(8E,11E)-pentadeca-8,11-dienyl]phenol
CID 136771635
4-[(2-chloro-5-nitrophenyl)diazenyl]-3-[(8E,11E)-pentadeca-8,11-dienyl]phenol
CID 136771637
(4-non-5-enoxyphenyl) 4-(6-methyloctoxy)benzoate
CID 67948173
4-[[2-(2,3-dimethylbutyl)-4-hydroxyphenyl]diazenyl]benzoic acid
CID 135722125
4-[[4-(8-carboxynon-7-enoxy)phenyl]diazenyl]benzoic acid
CID 173048561
4-[(4-hex-5-enoxyphenyl)diazenyl]benzoic acid
CID 102225423
[4-(2-methylbutanoyloxy)phenyl] 4-nonoxybenzoate
CID 70404404

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methylbutanoyloxy)-2-[(8Z,11Z)-pentadeca-8,11-dienyl]phenyl]diazenyl]benzoic acid?
The IUPAC name of 4-[[4-(2-methylbutanoyloxy)-2-[(8Z,11Z)-pentadeca-8,11-dienyl]phenyl]diazenyl]benzoic acid (CID 59927745) is 4-[[4-(2-methylbutanoyloxy)-2-[(8Z,11Z)-pentadeca-8,11-dienyl]phenyl]diazenyl]benzoic acid.
What is the SMILES notation for 4-[[4-(2-methylbutanoyloxy)-2-[(8Z,11Z)-pentadeca-8,11-dienyl]phenyl]diazenyl]benzoic acid?
The canonical SMILES for 4-[[4-(2-methylbutanoyloxy)-2-[(8Z,11Z)-pentadeca-8,11-dienyl]phenyl]diazenyl]benzoic acid is CCC/C=C\C/C=C\CCCCCCCc1cc(OC(=O)C(C)CC)ccc1/N=N/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-(2-methylbutanoyloxy)-2-[(8Z,11Z)-pentadeca-8,11-dienyl]phenyl]diazenyl]benzoic acid?
The InChIKey is LXXQZARXQXDMEI-ZZQNDJHQSA-N. The full InChI is InChI=1S/C33H44N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-28-25-30(39-33(38)26(3)5-2)23-24-31(28)35-34-29-21-19-27(20-22-29)32(36)37/h7-8,10-11,19-26H,4-6,9,12-18H2,1-3H3,(H,36,37)/b8-7-,11-10-,35-34+.
What are the key properties of 4-[[4-(2-methylbutanoyloxy)-2-[(8Z,11Z)-pentadeca-8,11-dienyl]phenyl]diazenyl]benzoic acid?
4-[[4-(2-methylbutanoyloxy)-2-[(8Z,11Z)-pentadeca-8,11-dienyl]phenyl]diazenyl]benzoic acid has a molecular weight of 532.73 g/mol, XLogP of 9.94, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methylbutanoyloxy)-2-[(8Z,11Z)-pentadeca-8,11-dienyl]phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 59927745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).