ethyl 5-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate

C12H20O3 — CID 53439030

IUPACethyl 5-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(C)CCC(O)C1(C)C
InChIInChI=1S/C12H20O3/c1-5-15-11(14)10-8(2)6-7-9(13)12(10,3)4/h9,13H,5-7H2,1-4H3
InChIKeyISPGDPBRBWKNAI-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.05
Rot. Bonds2

About ethyl 5-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate

ethyl 5-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate (PubChem CID 53439030) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl 5-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate
PubChem CID53439030
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl 5-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(C)CCC(O)C1(C)C
InChIInChI=1S/C12H20O3/c1-5-15-11(14)10-8(2)6-7-9(13)12(10,3)4/h9,13H,5-7H2,1-4H3
InChIKeyISPGDPBRBWKNAI-UHFFFAOYSA-N
XLogP2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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

Analyze ethyl 5-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate 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 5-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate?
The IUPAC name of ethyl 5-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate (CID 53439030) is ethyl 5-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate is CCOC(=O)C1=C(C)CCC(O)C1(C)C.
What is the InChIKey of ethyl 5-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate?
The InChIKey is ISPGDPBRBWKNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-15-11(14)10-8(2)6-7-9(13)12(10,3)4/h9,13H,5-7H2,1-4H3.
What are the key properties of ethyl 5-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate?
ethyl 5-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate is sourced from PubChem (CID 53439030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).