2-cyclohexylpropan-2-yl 2-tert-butyl-2-methylpentanoate

C19H36O2 — CID 123782316

IUPAC2-cyclohexylpropan-2-yl 2-tert-butyl-2-methylpentanoate
SMILESCCCC(C)(C(=O)OC(C)(C)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C19H36O2/c1-8-14-19(7,17(2,3)4)16(20)21-18(5,6)15-12-10-9-11-13-15/h15H,8-14H2,1-7H3
InChIKeyTZHJHUJOAYZVQB-UHFFFAOYSA-N
MW296.50 g/mol
LogP5.74
Rot. Bonds5

About 2-cyclohexylpropan-2-yl 2-tert-butyl-2-methylpentanoate

2-cyclohexylpropan-2-yl 2-tert-butyl-2-methylpentanoate (PubChem CID 123782316) has the molecular formula C19H36O2 and a molecular weight of 296.50 g/mol. Its IUPAC name is 2-cyclohexylpropan-2-yl 2-tert-butyl-2-methylpentanoate.

Molecular Properties

Compound Name2-cyclohexylpropan-2-yl 2-tert-butyl-2-methylpentanoate
PubChem CID123782316
Molecular FormulaC19H36O2
Molecular Weight296.50 g/mol
Exact Mass296.27
IUPAC Name2-cyclohexylpropan-2-yl 2-tert-butyl-2-methylpentanoate
SMILESCCCC(C)(C(=O)OC(C)(C)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C19H36O2/c1-8-14-19(7,17(2,3)4)16(20)21-18(5,6)15-12-10-9-11-13-15/h15H,8-14H2,1-7H3
InChIKeyTZHJHUJOAYZVQB-UHFFFAOYSA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-cycloheptylpropan-2-yl 2-methyl-2-(1-methylcyclopropyl)pentanoate
CID 123993040
2-cyclohexylpropan-2-yl 2-ethyl-2,4,4-trimethylpentanoate
CID 144518122
[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 91322686
2-cyclohexylpropan-2-yl 2-butan-2-yl-2,4,4-trimethylpentanoate
CID 123182543
tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;3-ethylpentan-3-yl 2,2-dimethylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylpentan-2-yl 2,2-dimethylbutanoate
CID 158843595
2-cyclohexylpropan-2-yl hydroxy carbonate
CID 23207841
2-cycloheptylpropan-2-yl 2-methylprop-2-enoate
CID 139975270
2-(4-methylcyclohexyl)propan-2-yl 2,2,3,3-tetramethylbutanoate
CID 143746498
2-cyclooctylbutan-2-yl acetate
CID 177097469
2-cyclohexylpentan-2-ol
CID 75245103
[1-(2-cyclohexylpropan-2-yloxy)-2-methyl-1-oxopropan-2-yl] 4,4,4-trifluoro-3-hydroxy-3-methylbutanoate
CID 130305162
[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 2,3,3-trimethylbutanoate
CID 123365518

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylpropan-2-yl 2-tert-butyl-2-methylpentanoate?
The IUPAC name of 2-cyclohexylpropan-2-yl 2-tert-butyl-2-methylpentanoate (CID 123782316) is 2-cyclohexylpropan-2-yl 2-tert-butyl-2-methylpentanoate.
What is the SMILES notation for 2-cyclohexylpropan-2-yl 2-tert-butyl-2-methylpentanoate?
The canonical SMILES for 2-cyclohexylpropan-2-yl 2-tert-butyl-2-methylpentanoate is CCCC(C)(C(=O)OC(C)(C)C1CCCCC1)C(C)(C)C.
What is the InChIKey of 2-cyclohexylpropan-2-yl 2-tert-butyl-2-methylpentanoate?
The InChIKey is TZHJHUJOAYZVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O2/c1-8-14-19(7,17(2,3)4)16(20)21-18(5,6)15-12-10-9-11-13-15/h15H,8-14H2,1-7H3.
What are the key properties of 2-cyclohexylpropan-2-yl 2-tert-butyl-2-methylpentanoate?
2-cyclohexylpropan-2-yl 2-tert-butyl-2-methylpentanoate has a molecular weight of 296.50 g/mol, XLogP of 5.74, 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 2-tert-butyl-2-methylpentanoate is sourced from PubChem (CID 123782316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).