2-cyclohexylpropan-2-yl 3-butan-2-ylbenzoate

C20H30O2 — CID 59409220

IUPAC2-cyclohexylpropan-2-yl 3-butan-2-ylbenzoate
SMILESCCC(C)c1cccc(C(=O)OC(C)(C)C2CCCCC2)c1
InChIInChI=1S/C20H30O2/c1-5-15(2)16-10-9-11-17(14-16)19(21)22-20(3,4)18-12-7-6-8-13-18/h9-11,14-15,18H,5-8,12-13H2,1-4H3
InChIKeyJQONHZQSKQFWJU-UHFFFAOYSA-N
MW302.46 g/mol
LogP5.72
Rot. Bonds5

About 2-cyclohexylpropan-2-yl 3-butan-2-ylbenzoate

2-cyclohexylpropan-2-yl 3-butan-2-ylbenzoate (PubChem CID 59409220) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 2-cyclohexylpropan-2-yl 3-butan-2-ylbenzoate.

Molecular Properties

Compound Name2-cyclohexylpropan-2-yl 3-butan-2-ylbenzoate
PubChem CID59409220
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name2-cyclohexylpropan-2-yl 3-butan-2-ylbenzoate
SMILESCCC(C)c1cccc(C(=O)OC(C)(C)C2CCCCC2)c1
InChIInChI=1S/C20H30O2/c1-5-15(2)16-10-9-11-17(14-16)19(21)22-20(3,4)18-12-7-6-8-13-18/h9-11,14-15,18H,5-8,12-13H2,1-4H3
InChIKeyJQONHZQSKQFWJU-UHFFFAOYSA-N
XLogP5.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclopentylpropan-2-yl 4-butan-2-ylbenzoate
CID 59409193
2-cyclohexylpropan-2-yl 2-(3-butan-2-ylphenoxy)acetate
CID 59409223
tert-butyl 3-butan-2-ylbenzoate;2-cyclohexylpropan-2-yl 3-butan-2-ylbenzoate;2-cyclopentylpropan-2-yl 3-butan-2-ylbenzoate;(1-ethylcyclohexyl) 4-butan-2-ylbenzoate;(1-ethylcyclopentyl) 3-butan-2-ylbenzoate;2-methylbutan-2-yl 3-butan-2-ylbenzoate;(1-methylcyclopentyl) 3-butan-2-ylbenzoate
CID 160673572
2-cyclohexylpropan-2-yl 3-methoxybenzoate
CID 139665824
(4-butan-2-ylphenyl)methyl 3-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]benzoate
CID 71073729
(1-methylcyclopentyl) 3-butan-2-ylbenzoate
CID 59409248
tert-butyl 3-[(1R)-1-aminopropyl]benzoate
CID 66935281
2-methylbutan-2-yl 6-butan-2-ylnaphthalene-2-carboxylate
CID 170192932
tert-butyl 3-(3,3-dimethylpentan-2-yl)benzoate
CID 123261488
2-cyclohexylpropan-2-yl 1,2-dimethyl-2,3-dihydro-1H-indene-5-carboxylate;(1-ethylcyclohexyl) 3-butan-2-ylbenzoate;methane;(1-methylcyclohexyl) 3-butan-2-ylbenzoate;(1-methylcyclopentyl) 3-butan-2-ylbenzoate;1-(4-methylphenyl)ethyl 2-methylbutanoate;1-(4-methylphenyl)propyl 2-methylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;1-phenylethyl 2-methylbutanoate
CID 159899299
2-cyclopentylpropan-2-yl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate
CID 172794333
2-cyclohexylpropan-2-yl 2-butan-2-yl-2,4,4-trimethylpentanoate
CID 123182543

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylpropan-2-yl 3-butan-2-ylbenzoate?
The IUPAC name of 2-cyclohexylpropan-2-yl 3-butan-2-ylbenzoate (CID 59409220) is 2-cyclohexylpropan-2-yl 3-butan-2-ylbenzoate.
What is the SMILES notation for 2-cyclohexylpropan-2-yl 3-butan-2-ylbenzoate?
The canonical SMILES for 2-cyclohexylpropan-2-yl 3-butan-2-ylbenzoate is CCC(C)c1cccc(C(=O)OC(C)(C)C2CCCCC2)c1.
What is the InChIKey of 2-cyclohexylpropan-2-yl 3-butan-2-ylbenzoate?
The InChIKey is JQONHZQSKQFWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-5-15(2)16-10-9-11-17(14-16)19(21)22-20(3,4)18-12-7-6-8-13-18/h9-11,14-15,18H,5-8,12-13H2,1-4H3.
What are the key properties of 2-cyclohexylpropan-2-yl 3-butan-2-ylbenzoate?
2-cyclohexylpropan-2-yl 3-butan-2-ylbenzoate has a molecular weight of 302.46 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylpropan-2-yl 3-butan-2-ylbenzoate is sourced from PubChem (CID 59409220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).