methyl 3-(4-ethylcyclohexyl)-3-hydroxypropanoate

C12H22O3 — CID 148778658

IUPACmethyl 3-(4-ethylcyclohexyl)-3-hydroxypropanoate
SMILESCCC1CCC(C(O)CC(=O)OC)CC1
InChIInChI=1S/C12H22O3/c1-3-9-4-6-10(7-5-9)11(13)8-12(14)15-2/h9-11,13H,3-8H2,1-2H3
InChIKeyOJWCXFRMOKKKRJ-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.13
Rot. Bonds4

About methyl 3-(4-ethylcyclohexyl)-3-hydroxypropanoate

methyl 3-(4-ethylcyclohexyl)-3-hydroxypropanoate (PubChem CID 148778658) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is methyl 3-(4-ethylcyclohexyl)-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-(4-ethylcyclohexyl)-3-hydroxypropanoate
PubChem CID148778658
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Namemethyl 3-(4-ethylcyclohexyl)-3-hydroxypropanoate
SMILESCCC1CCC(C(O)CC(=O)OC)CC1
InChIInChI=1S/C12H22O3/c1-3-9-4-6-10(7-5-9)11(13)8-12(14)15-2/h9-11,13H,3-8H2,1-2H3
InChIKeyOJWCXFRMOKKKRJ-UHFFFAOYSA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-ethylcyclohexyl)-3-hydroxypropanoate?
The IUPAC name of methyl 3-(4-ethylcyclohexyl)-3-hydroxypropanoate (CID 148778658) is methyl 3-(4-ethylcyclohexyl)-3-hydroxypropanoate.
What is the SMILES notation for methyl 3-(4-ethylcyclohexyl)-3-hydroxypropanoate?
The canonical SMILES for methyl 3-(4-ethylcyclohexyl)-3-hydroxypropanoate is CCC1CCC(C(O)CC(=O)OC)CC1.
What is the InChIKey of methyl 3-(4-ethylcyclohexyl)-3-hydroxypropanoate?
The InChIKey is OJWCXFRMOKKKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-3-9-4-6-10(7-5-9)11(13)8-12(14)15-2/h9-11,13H,3-8H2,1-2H3.
What are the key properties of methyl 3-(4-ethylcyclohexyl)-3-hydroxypropanoate?
methyl 3-(4-ethylcyclohexyl)-3-hydroxypropanoate has a molecular weight of 214.30 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-ethylcyclohexyl)-3-hydroxypropanoate is sourced from PubChem (CID 148778658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).