ethyl 3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)propanoate

C12H20O3 — CID 571724

IUPACethyl 3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)propanoate
SMILESCCOC(=O)CC(O)C1CC=C(C)CC1
InChIInChI=1S/C12H20O3/c1-3-15-12(14)8-11(13)10-6-4-9(2)5-7-10/h4,10-11,13H,3,5-8H2,1-2H3
InChIKeyGEQRELFWEHBTSR-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.05
Rot. Bonds4

About ethyl 3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)propanoate

ethyl 3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)propanoate (PubChem CID 571724) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)propanoate
PubChem CID571724
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl 3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)propanoate
SMILESCCOC(=O)CC(O)C1CC=C(C)CC1
InChIInChI=1S/C12H20O3/c1-3-15-12(14)8-11(13)10-6-4-9(2)5-7-10/h4,10-11,13H,3,5-8H2,1-2H3
InChIKeyGEQRELFWEHBTSR-UHFFFAOYSA-N
XLogP2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)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-hydroxy-3-(4-methylcyclohex-3-en-1-yl)propanoate?
The IUPAC name of ethyl 3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)propanoate (CID 571724) is ethyl 3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)propanoate.
What is the SMILES notation for ethyl 3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)propanoate?
The canonical SMILES for ethyl 3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)propanoate is CCOC(=O)CC(O)C1CC=C(C)CC1.
What is the InChIKey of ethyl 3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)propanoate?
The InChIKey is GEQRELFWEHBTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-15-12(14)8-11(13)10-6-4-9(2)5-7-10/h4,10-11,13H,3,5-8H2,1-2H3.
What are the key properties of ethyl 3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)propanoate?
ethyl 3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)propanoate has a molecular weight of 212.29 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)propanoate is sourced from PubChem (CID 571724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).