ethyl 2-(4-benzyl-4-hydroxycyclohexyl)acetate

C17H24O3 — CID 58909897

IUPACethyl 2-(4-benzyl-4-hydroxycyclohexyl)acetate
SMILESCCOC(=O)CC1CCC(O)(Cc2ccccc2)CC1
InChIInChI=1S/C17H24O3/c1-2-20-16(18)12-14-8-10-17(19,11-9-14)13-15-6-4-3-5-7-15/h3-7,14,19H,2,8-13H2,1H3
InChIKeyGODXKYGOGZWSRK-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.10
Rot. Bonds5

About ethyl 2-(4-benzyl-4-hydroxycyclohexyl)acetate

ethyl 2-(4-benzyl-4-hydroxycyclohexyl)acetate (PubChem CID 58909897) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is ethyl 2-(4-benzyl-4-hydroxycyclohexyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-benzyl-4-hydroxycyclohexyl)acetate
PubChem CID58909897
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Nameethyl 2-(4-benzyl-4-hydroxycyclohexyl)acetate
SMILESCCOC(=O)CC1CCC(O)(Cc2ccccc2)CC1
InChIInChI=1S/C17H24O3/c1-2-20-16(18)12-14-8-10-17(19,11-9-14)13-15-6-4-3-5-7-15/h3-7,14,19H,2,8-13H2,1H3
InChIKeyGODXKYGOGZWSRK-UHFFFAOYSA-N
XLogP3.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4,4-dimethylcyclohexyl)acetate
CID 23001036
benzyl 2-(4-methylcyclohexyl)acetate
CID 147419326
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CID 10104359
benzyl 4'-(2-ethoxy-2-oxoethyl)spiro[4,5,7-trioxatricyclo[6.3.1.13,10]tridecane-6,1'-cyclohexane]-1-carboxylate
CID 167276511
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
benzyl 2-(4-oxocyclohexyl)acetate
CID 58069819
ethyl 2-(4-phenylcyclohexyl)acetate;ethyl 2-(4-phenylcyclohexyl)propanoate
CID 160827399
ethyl 2-[benzyl-(2-cyclobutylacetyl)amino]acetate
CID 103707142
3-[[4-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl]benzoic acid
CID 122028667
ethyl 2-[(3R)-3-benzyl-3-hydroxy-2-oxopiperidin-1-yl]acetate
CID 100949445
ethyl 2-[[(2S)-2-amino-3-phenylpropanoyl]-cyclopropylamino]acetate
CID 61164393
benzyl 2-cyclohexylacetate;2-methylbenzene-1,3-dicarboxylic acid
CID 174482576

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-benzyl-4-hydroxycyclohexyl)acetate?
The IUPAC name of ethyl 2-(4-benzyl-4-hydroxycyclohexyl)acetate (CID 58909897) is ethyl 2-(4-benzyl-4-hydroxycyclohexyl)acetate.
What is the SMILES notation for ethyl 2-(4-benzyl-4-hydroxycyclohexyl)acetate?
The canonical SMILES for ethyl 2-(4-benzyl-4-hydroxycyclohexyl)acetate is CCOC(=O)CC1CCC(O)(Cc2ccccc2)CC1.
What is the InChIKey of ethyl 2-(4-benzyl-4-hydroxycyclohexyl)acetate?
The InChIKey is GODXKYGOGZWSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-2-20-16(18)12-14-8-10-17(19,11-9-14)13-15-6-4-3-5-7-15/h3-7,14,19H,2,8-13H2,1H3.
What are the key properties of ethyl 2-(4-benzyl-4-hydroxycyclohexyl)acetate?
ethyl 2-(4-benzyl-4-hydroxycyclohexyl)acetate has a molecular weight of 276.38 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-benzyl-4-hydroxycyclohexyl)acetate is sourced from PubChem (CID 58909897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).