ethyl 3-(1-hydroxy-3-methylcyclohexyl)propanoate

C12H22O3 — CID 66323405

IUPACethyl 3-(1-hydroxy-3-methylcyclohexyl)propanoate
SMILESCCOC(=O)CCC1(O)CCCC(C)C1
InChIInChI=1S/C12H22O3/c1-3-15-11(13)6-8-12(14)7-4-5-10(2)9-12/h10,14H,3-9H2,1-2H3
InChIKeyCEZBTDUGJCZVDQ-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.27
Rot. Bonds4

About ethyl 3-(1-hydroxy-3-methylcyclohexyl)propanoate

ethyl 3-(1-hydroxy-3-methylcyclohexyl)propanoate (PubChem CID 66323405) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is ethyl 3-(1-hydroxy-3-methylcyclohexyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(1-hydroxy-3-methylcyclohexyl)propanoate
PubChem CID66323405
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameethyl 3-(1-hydroxy-3-methylcyclohexyl)propanoate
SMILESCCOC(=O)CCC1(O)CCCC(C)C1
InChIInChI=1S/C12H22O3/c1-3-15-11(13)6-8-12(14)7-4-5-10(2)9-12/h10,14H,3-9H2,1-2H3
InChIKeyCEZBTDUGJCZVDQ-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 3-(1-hydroxy-3-methylcyclohexyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-hydroxy-3-methylcyclohexyl)propanoate?
The IUPAC name of ethyl 3-(1-hydroxy-3-methylcyclohexyl)propanoate (CID 66323405) is ethyl 3-(1-hydroxy-3-methylcyclohexyl)propanoate.
What is the SMILES notation for ethyl 3-(1-hydroxy-3-methylcyclohexyl)propanoate?
The canonical SMILES for ethyl 3-(1-hydroxy-3-methylcyclohexyl)propanoate is CCOC(=O)CCC1(O)CCCC(C)C1.
What is the InChIKey of ethyl 3-(1-hydroxy-3-methylcyclohexyl)propanoate?
The InChIKey is CEZBTDUGJCZVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-3-15-11(13)6-8-12(14)7-4-5-10(2)9-12/h10,14H,3-9H2,1-2H3.
What are the key properties of ethyl 3-(1-hydroxy-3-methylcyclohexyl)propanoate?
ethyl 3-(1-hydroxy-3-methylcyclohexyl)propanoate has a molecular weight of 214.30 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-hydroxy-3-methylcyclohexyl)propanoate is sourced from PubChem (CID 66323405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).