[2-(2-hydroxyiminododecanoyl)-4-methylphenyl] benzoate

C26H33NO4 — CID 6848037

IUPAC[2-(2-hydroxyiminododecanoyl)-4-methylphenyl] benzoate
SMILESCCCCCCCCCCC(=NO)C(=O)c1cc(C)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C26H33NO4/c1-3-4-5-6-7-8-9-13-16-23(27-30)25(28)22-19-20(2)17-18-24(22)31-26(29)21-14-11-10-12-15-21/h10-12,14-15,17-19,30H,3-9,13,16H2,1-2H3
InChIKeyLTKCXFXNMVALSY-UHFFFAOYSA-N
MW423.55 g/mol
LogP6.76
Rot. Bonds13

About [2-(2-hydroxyiminododecanoyl)-4-methylphenyl] benzoate

[2-(2-hydroxyiminododecanoyl)-4-methylphenyl] benzoate (PubChem CID 6848037) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is [2-(2-hydroxyiminododecanoyl)-4-methylphenyl] benzoate.

Molecular Properties

Compound Name[2-(2-hydroxyiminododecanoyl)-4-methylphenyl] benzoate
PubChem CID6848037
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Name[2-(2-hydroxyiminododecanoyl)-4-methylphenyl] benzoate
SMILESCCCCCCCCCCC(=NO)C(=O)c1cc(C)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C26H33NO4/c1-3-4-5-6-7-8-9-13-16-23(27-30)25(28)22-19-20(2)17-18-24(22)31-26(29)21-14-11-10-12-15-21/h10-12,14-15,17-19,30H,3-9,13,16H2,1-2H3
InChIKeyLTKCXFXNMVALSY-UHFFFAOYSA-N
XLogP6.76
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-butyl-4-methylphenyl) benzoate
CID 70578345
2-hydroxyimino-1-phenylhexan-1-one
CID 71332647
[(E)-(1-oxo-1-phenyloctan-2-ylidene)amino] benzoate
CID 164704501
heptane;phenyl 4-methylbenzoate
CID 174915519
[2-(carbazol-9-ylamino)-4-methylphenyl] benzoate
CID 10069083
1-(2-methoxy-5-methylphenyl)undecan-1-one
CID 114968931
(2-benzoylperoxycarbonylphenyl) heptanoate
CID 53245008
[4-bromo-2-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 6161992
benzoyl 2-ethoxycarbonyloxy-5-octanoylbenzenecarboperoxoate
CID 53253035
[2-[[(2-benzoyloxy-5-methylphenyl)methyl-methylamino]methyl]-4-methylphenyl] benzoate
CID 100999769
(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
1-(2-ethoxy-5-methylphenyl)nonan-1-one
CID 65447426

Frequently Asked Questions

What is the IUPAC name of [2-(2-hydroxyiminododecanoyl)-4-methylphenyl] benzoate?
The IUPAC name of [2-(2-hydroxyiminododecanoyl)-4-methylphenyl] benzoate (CID 6848037) is [2-(2-hydroxyiminododecanoyl)-4-methylphenyl] benzoate.
What is the SMILES notation for [2-(2-hydroxyiminododecanoyl)-4-methylphenyl] benzoate?
The canonical SMILES for [2-(2-hydroxyiminododecanoyl)-4-methylphenyl] benzoate is CCCCCCCCCCC(=NO)C(=O)c1cc(C)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [2-(2-hydroxyiminododecanoyl)-4-methylphenyl] benzoate?
The InChIKey is LTKCXFXNMVALSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO4/c1-3-4-5-6-7-8-9-13-16-23(27-30)25(28)22-19-20(2)17-18-24(22)31-26(29)21-14-11-10-12-15-21/h10-12,14-15,17-19,30H,3-9,13,16H2,1-2H3.
What are the key properties of [2-(2-hydroxyiminododecanoyl)-4-methylphenyl] benzoate?
[2-(2-hydroxyiminododecanoyl)-4-methylphenyl] benzoate has a molecular weight of 423.55 g/mol, XLogP of 6.76, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-hydroxyiminododecanoyl)-4-methylphenyl] benzoate is sourced from PubChem (CID 6848037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).