(4,4-dimethylcyclohexyl) 2-methylpropanoate

C12H22O2 — CID 118176186

IUPAC(4,4-dimethylcyclohexyl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1CCC(C)(C)CC1
InChIInChI=1S/C12H22O2/c1-9(2)11(13)14-10-5-7-12(3,4)8-6-10/h9-10H,5-8H2,1-4H3
InChIKeyZFBAJTANYNBKLL-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.15
Rot. Bonds2

About (4,4-dimethylcyclohexyl) 2-methylpropanoate

(4,4-dimethylcyclohexyl) 2-methylpropanoate (PubChem CID 118176186) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (4,4-dimethylcyclohexyl) 2-methylpropanoate.

Molecular Properties

Compound Name(4,4-dimethylcyclohexyl) 2-methylpropanoate
PubChem CID118176186
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(4,4-dimethylcyclohexyl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1CCC(C)(C)CC1
InChIInChI=1S/C12H22O2/c1-9(2)11(13)14-10-5-7-12(3,4)8-6-10/h9-10H,5-8H2,1-4H3
InChIKeyZFBAJTANYNBKLL-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylcyclohexyl) 2-methylpropanoate?
The IUPAC name of (4,4-dimethylcyclohexyl) 2-methylpropanoate (CID 118176186) is (4,4-dimethylcyclohexyl) 2-methylpropanoate.
What is the SMILES notation for (4,4-dimethylcyclohexyl) 2-methylpropanoate?
The canonical SMILES for (4,4-dimethylcyclohexyl) 2-methylpropanoate is CC(C)C(=O)OC1CCC(C)(C)CC1.
What is the InChIKey of (4,4-dimethylcyclohexyl) 2-methylpropanoate?
The InChIKey is ZFBAJTANYNBKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-9(2)11(13)14-10-5-7-12(3,4)8-6-10/h9-10H,5-8H2,1-4H3.
What are the key properties of (4,4-dimethylcyclohexyl) 2-methylpropanoate?
(4,4-dimethylcyclohexyl) 2-methylpropanoate has a molecular weight of 198.31 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylcyclohexyl) 2-methylpropanoate is sourced from PubChem (CID 118176186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).