2-cyclopentylpropan-2-yl 4-butan-2-ylbenzoate

C19H28O2 — CID 59409193

IUPAC2-cyclopentylpropan-2-yl 4-butan-2-ylbenzoate
SMILESCCC(C)c1ccc(C(=O)OC(C)(C)C2CCCC2)cc1
InChIInChI=1S/C19H28O2/c1-5-14(2)15-10-12-16(13-11-15)18(20)21-19(3,4)17-8-6-7-9-17/h10-14,17H,5-9H2,1-4H3
InChIKeyNOXLWIOGBKVNHK-UHFFFAOYSA-N
MW288.43 g/mol
LogP5.33
Rot. Bonds5

About 2-cyclopentylpropan-2-yl 4-butan-2-ylbenzoate

2-cyclopentylpropan-2-yl 4-butan-2-ylbenzoate (PubChem CID 59409193) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 2-cyclopentylpropan-2-yl 4-butan-2-ylbenzoate.

Molecular Properties

Compound Name2-cyclopentylpropan-2-yl 4-butan-2-ylbenzoate
PubChem CID59409193
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name2-cyclopentylpropan-2-yl 4-butan-2-ylbenzoate
SMILESCCC(C)c1ccc(C(=O)OC(C)(C)C2CCCC2)cc1
InChIInChI=1S/C19H28O2/c1-5-14(2)15-10-12-16(13-11-15)18(20)21-19(3,4)17-8-6-7-9-17/h10-14,17H,5-9H2,1-4H3
InChIKeyNOXLWIOGBKVNHK-UHFFFAOYSA-N
XLogP5.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclohexylpropan-2-yl 3-butan-2-ylbenzoate
CID 59409220
amino 4-butan-2-ylbenzoate
CID 89484351
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
(4-butan-2-ylphenyl)methyl 3-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]benzoate
CID 71073729
(3-cyclopentyl-1-methoxypropyl) 4-butan-2-ylbenzoate
CID 145144219
2-cyclohexylpropan-2-yl 2-(3-butan-2-ylphenoxy)acetate
CID 59409223
2-(1-adamantyl)propan-2-yl 4-butan-2-ylbenzoate;[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 4-butan-2-ylbenzoate;[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 4-butan-2-ylbenzoate;(2-methyl-2-adamantyl) 4-butan-2-ylbenzoate;[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 4-butan-2-ylbenzoate
CID 157416147
2-methylbutan-2-yl 6-butan-2-ylnaphthalene-2-carboxylate
CID 170192932
ethane;oxan-2-yl 4-[2-(4-butan-2-ylphenoxy)propan-2-yl]benzoate
CID 142103191
2-piperidin-1-ium-4-ylpropan-2-yl 4-acetylbenzoate
CID 167316175
2-(4-fluoro-3-hydroxyphenyl)propan-2-yl 4-butan-2-ylbenzoate
CID 170374088
2-hydroxyethyl 4-butan-2-ylbenzoate
CID 116862879

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylpropan-2-yl 4-butan-2-ylbenzoate?
The IUPAC name of 2-cyclopentylpropan-2-yl 4-butan-2-ylbenzoate (CID 59409193) is 2-cyclopentylpropan-2-yl 4-butan-2-ylbenzoate.
What is the SMILES notation for 2-cyclopentylpropan-2-yl 4-butan-2-ylbenzoate?
The canonical SMILES for 2-cyclopentylpropan-2-yl 4-butan-2-ylbenzoate is CCC(C)c1ccc(C(=O)OC(C)(C)C2CCCC2)cc1.
What is the InChIKey of 2-cyclopentylpropan-2-yl 4-butan-2-ylbenzoate?
The InChIKey is NOXLWIOGBKVNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-5-14(2)15-10-12-16(13-11-15)18(20)21-19(3,4)17-8-6-7-9-17/h10-14,17H,5-9H2,1-4H3.
What are the key properties of 2-cyclopentylpropan-2-yl 4-butan-2-ylbenzoate?
2-cyclopentylpropan-2-yl 4-butan-2-ylbenzoate has a molecular weight of 288.43 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylpropan-2-yl 4-butan-2-ylbenzoate is sourced from PubChem (CID 59409193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).