2-cyclohexylpropan-2-yl 3-methoxybenzoate

C17H24O3 — CID 139665824

IUPAC2-cyclohexylpropan-2-yl 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OC(C)(C)C2CCCCC2)c1
InChIInChI=1S/C17H24O3/c1-17(2,14-9-5-4-6-10-14)20-16(18)13-8-7-11-15(12-13)19-3/h7-8,11-12,14H,4-6,9-10H2,1-3H3
InChIKeyJKPYYEKQVSZCQQ-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.21
Rot. Bonds4

About 2-cyclohexylpropan-2-yl 3-methoxybenzoate

2-cyclohexylpropan-2-yl 3-methoxybenzoate (PubChem CID 139665824) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-cyclohexylpropan-2-yl 3-methoxybenzoate.

Molecular Properties

Compound Name2-cyclohexylpropan-2-yl 3-methoxybenzoate
PubChem CID139665824
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name2-cyclohexylpropan-2-yl 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OC(C)(C)C2CCCCC2)c1
InChIInChI=1S/C17H24O3/c1-17(2,14-9-5-4-6-10-14)20-16(18)13-8-7-11-15(12-13)19-3/h7-8,11-12,14H,4-6,9-10H2,1-3H3
InChIKeyJKPYYEKQVSZCQQ-UHFFFAOYSA-N
XLogP4.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclohexylpropan-2-yl 3-butan-2-ylbenzoate
CID 59409220
cycloheptyl-(3-methoxyphenyl)methanone
CID 65399617
2-piperidin-4-ylpropan-2-yl 6-methoxynaphthalene-2-carboxylate
CID 155075561
2-piperidin-1-ium-4-ylpropan-2-yl 6-methoxynaphthalene-2-carboxylate
CID 167315052
(4-cyclohexylphenyl) 3-methoxybenzoate
CID 6943728
cyclopropyl-(3-methoxyphenyl)methanone
CID 12634433
[(1R)-2-oxocyclohexyl] 3-methoxybenzoate
CID 40842759
[3-cyclohexyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate
CID 2831606
N-(2-tert-butylcyclohexyl)-3-methoxybenzamide
CID 17146888
2-cyclopentylpropan-2-yl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate
CID 172794333
(E)-3-cyclohexyl-3-(3-methoxyphenyl)prop-2-enoic acid
CID 82090151
(4-butan-2-ylphenyl)methyl 3-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]benzoate
CID 71073729

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylpropan-2-yl 3-methoxybenzoate?
The IUPAC name of 2-cyclohexylpropan-2-yl 3-methoxybenzoate (CID 139665824) is 2-cyclohexylpropan-2-yl 3-methoxybenzoate.
What is the SMILES notation for 2-cyclohexylpropan-2-yl 3-methoxybenzoate?
The canonical SMILES for 2-cyclohexylpropan-2-yl 3-methoxybenzoate is COc1cccc(C(=O)OC(C)(C)C2CCCCC2)c1.
What is the InChIKey of 2-cyclohexylpropan-2-yl 3-methoxybenzoate?
The InChIKey is JKPYYEKQVSZCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-17(2,14-9-5-4-6-10-14)20-16(18)13-8-7-11-15(12-13)19-3/h7-8,11-12,14H,4-6,9-10H2,1-3H3.
What are the key properties of 2-cyclohexylpropan-2-yl 3-methoxybenzoate?
2-cyclohexylpropan-2-yl 3-methoxybenzoate has a molecular weight of 276.38 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylpropan-2-yl 3-methoxybenzoate is sourced from PubChem (CID 139665824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).