[2-(1-ethoxy-4-methyl-1-oxopentan-2-yl)-6-methyl-4-(2-methylbutan-2-yl)phenyl] benzoate

C27H36O4 — CID 140733912

IUPAC[2-(1-ethoxy-4-methyl-1-oxopentan-2-yl)-6-methyl-4-(2-methylbutan-2-yl)phenyl] benzoate
SMILESCCOC(=O)C(CC(C)C)c1cc(C(C)(C)CC)cc(C)c1OC(=O)c1ccccc1
InChIInChI=1S/C27H36O4/c1-8-27(6,7)21-16-19(5)24(31-25(28)20-13-11-10-12-14-20)22(17-21)23(15-18(3)4)26(29)30-9-2/h10-14,16-18,23H,8-9,15H2,1-7H3
InChIKeyBCFGGZPGDBLEQS-UHFFFAOYSA-N
MW424.58 g/mol
LogP6.59
Rot. Bonds9

About [2-(1-ethoxy-4-methyl-1-oxopentan-2-yl)-6-methyl-4-(2-methylbutan-2-yl)phenyl] benzoate

[2-(1-ethoxy-4-methyl-1-oxopentan-2-yl)-6-methyl-4-(2-methylbutan-2-yl)phenyl] benzoate (PubChem CID 140733912) has the molecular formula C27H36O4 and a molecular weight of 424.58 g/mol. Its IUPAC name is [2-(1-ethoxy-4-methyl-1-oxopentan-2-yl)-6-methyl-4-(2-methylbutan-2-yl)phenyl] benzoate.

Molecular Properties

Compound Name[2-(1-ethoxy-4-methyl-1-oxopentan-2-yl)-6-methyl-4-(2-methylbutan-2-yl)phenyl] benzoate
PubChem CID140733912
Molecular FormulaC27H36O4
Molecular Weight424.58 g/mol
Exact Mass424.26
IUPAC Name[2-(1-ethoxy-4-methyl-1-oxopentan-2-yl)-6-methyl-4-(2-methylbutan-2-yl)phenyl] benzoate
SMILESCCOC(=O)C(CC(C)C)c1cc(C(C)(C)CC)cc(C)c1OC(=O)c1ccccc1
InChIInChI=1S/C27H36O4/c1-8-27(6,7)21-16-19(5)24(31-25(28)20-13-11-10-12-14-20)22(17-21)23(15-18(3)4)26(29)30-9-2/h10-14,16-18,23H,8-9,15H2,1-7H3
InChIKeyBCFGGZPGDBLEQS-UHFFFAOYSA-N
XLogP6.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-tert-butyl-2-(1-ethoxy-4-methyl-1-oxopentan-2-yl)-6-methylphenyl] 4-ethylbenzoate
CID 140733837
[2,4-ditert-butyl-6-(1-ethoxy-1-oxohexan-2-yl)phenyl] benzoate
CID 140733902
[4-tert-butyl-2-(1-ethoxy-1-oxohexan-2-yl)-6-methylphenyl] 3-chlorobenzoate
CID 140733860
[4-tert-butyl-2-(4-ethoxy-3-methyl-4-oxobutan-2-yl)-6-methylphenyl] 4-propylbenzoate
CID 90015479
phenyl 4-(2-methylbutan-2-yl)benzoate
CID 67160736
CID 158970570
CID 158970570
[2-benzoyloxy-6-ethyl-4-(2-methylpropyl)-3-propylphenyl] benzoate
CID 87397239
[2-benzoyloxy-6-methyl-3-(2-methylpropyl)phenyl] benzoate
CID 67424849
(3-ethoxycarbonyl-4,4-dimethylpentan-2-yl) benzoate
CID 69304839
chloroethane;ethyl benzoate
CID 91175503
ethyl benzoate;toluene
CID 23150750
ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethoxy-4-methyl-1-oxopentan-2-yl)-6-methyl-4-(2-methylbutan-2-yl)phenyl] benzoate?
The IUPAC name of [2-(1-ethoxy-4-methyl-1-oxopentan-2-yl)-6-methyl-4-(2-methylbutan-2-yl)phenyl] benzoate (CID 140733912) is [2-(1-ethoxy-4-methyl-1-oxopentan-2-yl)-6-methyl-4-(2-methylbutan-2-yl)phenyl] benzoate.
What is the SMILES notation for [2-(1-ethoxy-4-methyl-1-oxopentan-2-yl)-6-methyl-4-(2-methylbutan-2-yl)phenyl] benzoate?
The canonical SMILES for [2-(1-ethoxy-4-methyl-1-oxopentan-2-yl)-6-methyl-4-(2-methylbutan-2-yl)phenyl] benzoate is CCOC(=O)C(CC(C)C)c1cc(C(C)(C)CC)cc(C)c1OC(=O)c1ccccc1.
What is the InChIKey of [2-(1-ethoxy-4-methyl-1-oxopentan-2-yl)-6-methyl-4-(2-methylbutan-2-yl)phenyl] benzoate?
The InChIKey is BCFGGZPGDBLEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O4/c1-8-27(6,7)21-16-19(5)24(31-25(28)20-13-11-10-12-14-20)22(17-21)23(15-18(3)4)26(29)30-9-2/h10-14,16-18,23H,8-9,15H2,1-7H3.
What are the key properties of [2-(1-ethoxy-4-methyl-1-oxopentan-2-yl)-6-methyl-4-(2-methylbutan-2-yl)phenyl] benzoate?
[2-(1-ethoxy-4-methyl-1-oxopentan-2-yl)-6-methyl-4-(2-methylbutan-2-yl)phenyl] benzoate has a molecular weight of 424.58 g/mol, XLogP of 6.59, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethoxy-4-methyl-1-oxopentan-2-yl)-6-methyl-4-(2-methylbutan-2-yl)phenyl] benzoate is sourced from PubChem (CID 140733912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).