ethyl 2-(1-hydroxycyclohexyl)-2-methylpropanoate

C12H22O3 — CID 13296556

IUPACethyl 2-(1-hydroxycyclohexyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1(O)CCCCC1
InChIInChI=1S/C12H22O3/c1-4-15-10(13)11(2,3)12(14)8-6-5-7-9-12/h14H,4-9H2,1-3H3
InChIKeyURRRVFNNWVTDGK-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.27
Rot. Bonds3

About ethyl 2-(1-hydroxycyclohexyl)-2-methylpropanoate

ethyl 2-(1-hydroxycyclohexyl)-2-methylpropanoate (PubChem CID 13296556) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is ethyl 2-(1-hydroxycyclohexyl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(1-hydroxycyclohexyl)-2-methylpropanoate
PubChem CID13296556
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameethyl 2-(1-hydroxycyclohexyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1(O)CCCCC1
InChIInChI=1S/C12H22O3/c1-4-15-10(13)11(2,3)12(14)8-6-5-7-9-12/h14H,4-9H2,1-3H3
InChIKeyURRRVFNNWVTDGK-UHFFFAOYSA-N
XLogP2.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-hydroxycyclohexyl)-2-methylpropanoate?
The IUPAC name of ethyl 2-(1-hydroxycyclohexyl)-2-methylpropanoate (CID 13296556) is ethyl 2-(1-hydroxycyclohexyl)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(1-hydroxycyclohexyl)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(1-hydroxycyclohexyl)-2-methylpropanoate is CCOC(=O)C(C)(C)C1(O)CCCCC1.
What is the InChIKey of ethyl 2-(1-hydroxycyclohexyl)-2-methylpropanoate?
The InChIKey is URRRVFNNWVTDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-4-15-10(13)11(2,3)12(14)8-6-5-7-9-12/h14H,4-9H2,1-3H3.
What are the key properties of ethyl 2-(1-hydroxycyclohexyl)-2-methylpropanoate?
ethyl 2-(1-hydroxycyclohexyl)-2-methylpropanoate has a molecular weight of 214.30 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-hydroxycyclohexyl)-2-methylpropanoate is sourced from PubChem (CID 13296556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).