ethyl 2-(4,4-dimethylcyclohexyl)acetate

C12H22O2 — CID 23001036

IUPACethyl 2-(4,4-dimethylcyclohexyl)acetate
SMILESCCOC(=O)CC1CCC(C)(C)CC1
InChIInChI=1S/C12H22O2/c1-4-14-11(13)9-10-5-7-12(2,3)8-6-10/h10H,4-9H2,1-3H3
InChIKeyUOUVBKBEVHMHLL-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.16
Rot. Bonds3

About ethyl 2-(4,4-dimethylcyclohexyl)acetate

ethyl 2-(4,4-dimethylcyclohexyl)acetate (PubChem CID 23001036) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is ethyl 2-(4,4-dimethylcyclohexyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4,4-dimethylcyclohexyl)acetate
PubChem CID23001036
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameethyl 2-(4,4-dimethylcyclohexyl)acetate
SMILESCCOC(=O)CC1CCC(C)(C)CC1
InChIInChI=1S/C12H22O2/c1-4-14-11(13)9-10-5-7-12(2,3)8-6-10/h10H,4-9H2,1-3H3
InChIKeyUOUVBKBEVHMHLL-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-(4,4-dimethylcyclohexyl)-3-oxobutanoate
CID 90220571
ethyl 2-(1-oxaspiro[4.5]decan-8-yl)acetate
CID 69067707
ethyl 2-[4-(aminomethyl)cyclohexyl]acetate
CID 70333182
ethyl 2-(1-methanidylpiperidin-1-ium-4-yl)acetate
CID 59130933
ethyl 2-(4-bromocyclohexyl)acetate
CID 54545940
ethyl 2-(5,5-dimethyloxepan-2-yl)acetate
CID 134975696
ethyl 2-(2,2,6,6-tetramethyloxan-4-yl)acetate
CID 54474466
ethyl 2-[(1R,3S)-3-(2-ethoxy-2-oxoethyl)cyclohexyl]acetate
CID 58358703
2-(1,4-dioxaspiro[4.5]decan-8-yl)ethanol;ethyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate
CID 165027481
ethyl 2-(azocan-5-yl)acetate
CID 123423074
ethyl 2-(1-iodopiperidin-4-yl)acetate
CID 122597467
ethyl acetate;ethyl 2-cyclohexylacetate
CID 66912131

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,4-dimethylcyclohexyl)acetate?
The IUPAC name of ethyl 2-(4,4-dimethylcyclohexyl)acetate (CID 23001036) is ethyl 2-(4,4-dimethylcyclohexyl)acetate.
What is the SMILES notation for ethyl 2-(4,4-dimethylcyclohexyl)acetate?
The canonical SMILES for ethyl 2-(4,4-dimethylcyclohexyl)acetate is CCOC(=O)CC1CCC(C)(C)CC1.
What is the InChIKey of ethyl 2-(4,4-dimethylcyclohexyl)acetate?
The InChIKey is UOUVBKBEVHMHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-14-11(13)9-10-5-7-12(2,3)8-6-10/h10H,4-9H2,1-3H3.
What are the key properties of ethyl 2-(4,4-dimethylcyclohexyl)acetate?
ethyl 2-(4,4-dimethylcyclohexyl)acetate has a molecular weight of 198.31 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4-dimethylcyclohexyl)acetate is sourced from PubChem (CID 23001036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).