[2-(2,3-dimethylbutan-2-yl)-4-methylcyclohexyl] propanoate

C16H30O2 — CID 3094313

IUPAC[2-(2,3-dimethylbutan-2-yl)-4-methylcyclohexyl] propanoate
SMILESCCC(=O)OC1CCC(C)CC1C(C)(C)C(C)C
InChIInChI=1S/C16H30O2/c1-7-15(17)18-14-9-8-12(4)10-13(14)16(5,6)11(2)3/h11-14H,7-10H2,1-6H3
InChIKeyTUBAHNYBDFCCCV-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.43
Rot. Bonds4

About [2-(2,3-dimethylbutan-2-yl)-4-methylcyclohexyl] propanoate

[2-(2,3-dimethylbutan-2-yl)-4-methylcyclohexyl] propanoate (PubChem CID 3094313) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is [2-(2,3-dimethylbutan-2-yl)-4-methylcyclohexyl] propanoate.

Molecular Properties

Compound Name[2-(2,3-dimethylbutan-2-yl)-4-methylcyclohexyl] propanoate
PubChem CID3094313
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name[2-(2,3-dimethylbutan-2-yl)-4-methylcyclohexyl] propanoate
SMILESCCC(=O)OC1CCC(C)CC1C(C)(C)C(C)C
InChIInChI=1S/C16H30O2/c1-7-15(17)18-14-9-8-12(4)10-13(14)16(5,6)11(2)3/h11-14H,7-10H2,1-6H3
InChIKeyTUBAHNYBDFCCCV-UHFFFAOYSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Conifer acetate
CID 62240
4-tert-Butylcyclohexyl acetate
CID 36081
2-tert-Butylcyclohexyl acetate
CID 62334
2-tert-Butylcyclohexyl acetate, trans-
CID 88481
3-tert-Butylcyclohexyl acetate
CID 89315
Cyclohexanemethanol, alpha,3,3-trimethyl-, 1-acetate
CID 91339
1-Propanol, 2-(1-(3,3-dimethylcyclohexyl)ethoxy)-2-methyl-, 1-propanoate
CID 16063567
2-tert-Butylcyclohexyl acetate, cis-
CID 21116400
Isopropyl cyclohexylpropionate
CID 95689
Cyclohexanol, 2-(1,1-dimethylethyl)-4-methyl-, 1-acetate
CID 16206258
Cyclohexanol, 2-(1,1-dimethylethyl)-, 1-propanoate
CID 162423
Cyclohexanol, 4-(1,1-dimethylethyl)-, 1-propanoate
CID 82610

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylbutan-2-yl)-4-methylcyclohexyl] propanoate?
The IUPAC name of [2-(2,3-dimethylbutan-2-yl)-4-methylcyclohexyl] propanoate (CID 3094313) is [2-(2,3-dimethylbutan-2-yl)-4-methylcyclohexyl] propanoate.
What is the SMILES notation for [2-(2,3-dimethylbutan-2-yl)-4-methylcyclohexyl] propanoate?
The canonical SMILES for [2-(2,3-dimethylbutan-2-yl)-4-methylcyclohexyl] propanoate is CCC(=O)OC1CCC(C)CC1C(C)(C)C(C)C.
What is the InChIKey of [2-(2,3-dimethylbutan-2-yl)-4-methylcyclohexyl] propanoate?
The InChIKey is TUBAHNYBDFCCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-7-15(17)18-14-9-8-12(4)10-13(14)16(5,6)11(2)3/h11-14H,7-10H2,1-6H3.
What are the key properties of [2-(2,3-dimethylbutan-2-yl)-4-methylcyclohexyl] propanoate?
[2-(2,3-dimethylbutan-2-yl)-4-methylcyclohexyl] propanoate has a molecular weight of 254.41 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylbutan-2-yl)-4-methylcyclohexyl] propanoate is sourced from PubChem (CID 3094313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).