(4,4-dimethylcyclohexyl) butanoate

C12H22O2 — CID 19357654

IUPAC(4,4-dimethylcyclohexyl) butanoate
SMILESCCCC(=O)OC1CCC(C)(C)CC1
InChIInChI=1S/C12H22O2/c1-4-5-11(13)14-10-6-8-12(2,3)9-7-10/h10H,4-9H2,1-3H3
InChIKeyTXJNQKKQKAVGGJ-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.30
Rot. Bonds3

About (4,4-dimethylcyclohexyl) butanoate

(4,4-dimethylcyclohexyl) butanoate (PubChem CID 19357654) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (4,4-dimethylcyclohexyl) butanoate.

Molecular Properties

Compound Name(4,4-dimethylcyclohexyl) butanoate
PubChem CID19357654
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(4,4-dimethylcyclohexyl) butanoate
SMILESCCCC(=O)OC1CCC(C)(C)CC1
InChIInChI=1S/C12H22O2/c1-4-5-11(13)14-10-6-8-12(2,3)9-7-10/h10H,4-9H2,1-3H3
InChIKeyTXJNQKKQKAVGGJ-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylcyclohexyl) butanoate?
The IUPAC name of (4,4-dimethylcyclohexyl) butanoate (CID 19357654) is (4,4-dimethylcyclohexyl) butanoate.
What is the SMILES notation for (4,4-dimethylcyclohexyl) butanoate?
The canonical SMILES for (4,4-dimethylcyclohexyl) butanoate is CCCC(=O)OC1CCC(C)(C)CC1.
What is the InChIKey of (4,4-dimethylcyclohexyl) butanoate?
The InChIKey is TXJNQKKQKAVGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-5-11(13)14-10-6-8-12(2,3)9-7-10/h10H,4-9H2,1-3H3.
What are the key properties of (4,4-dimethylcyclohexyl) butanoate?
(4,4-dimethylcyclohexyl) butanoate has a molecular weight of 198.31 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylcyclohexyl) butanoate is sourced from PubChem (CID 19357654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).