ethyl 3-hydroxy-3-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate

C10H12O4 — CID 10442660

IUPACethyl 3-hydroxy-3-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate
SMILESCCOC(=O)C1=CC(C)(O)C=CC1=O
InChIInChI=1S/C10H12O4/c1-3-14-9(12)7-6-10(2,13)5-4-8(7)11/h4-6,13H,3H2,1-2H3
InChIKeyXALQNFLWYKKABK-UHFFFAOYSA-N
MW196.20 g/mol
LogP0.37
Rot. Bonds2

About ethyl 3-hydroxy-3-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate

ethyl 3-hydroxy-3-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate (PubChem CID 10442660) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate
PubChem CID10442660
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Nameethyl 3-hydroxy-3-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate
SMILESCCOC(=O)C1=CC(C)(O)C=CC1=O
InChIInChI=1S/C10H12O4/c1-3-14-9(12)7-6-10(2,13)5-4-8(7)11/h4-6,13H,3H2,1-2H3
InChIKeyXALQNFLWYKKABK-UHFFFAOYSA-N
XLogP0.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl 3-hydroxy-3-methyl-6-oxocyclohexa-1,4-diene-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

Related Compounds

ethyl 5-oxo-2H-thiepine-4-carboxylate
CID 172801638
methyl 3,3-dimethyl-6-oxocyclohexa-1,4-diene-1-carboxylate
CID 10965121
ethyl 4-chloro-3,3-dimethylcyclopenta-1,4-diene-1-carboxylate
CID 102358042
diethyl cyclohepta-2,4,7-triene-1,2-dicarboxylate
CID 66809592
ethyl 5-oxopyrazole-3-carboxylate
CID 19858287
6-ethoxycarbonyl-2-methyl-1H-pyridine-2-carboxylic acid
CID 86659766
ethyl 4-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoate
CID 11747222
dimethyl 6-oxo-3-prop-2-enylcyclohexa-1,4-diene-1,3-dicarboxylate
CID 10705786
diethyl cyclohepta-2,7-diene-1,2-dicarboxylate
CID 66809712
ethyl 2-oxo-1,8-dioxaspiro[4.5]dec-3-ene-3-carboxylate
CID 66762200
ethyl 5,7-dimethoxy-1,4-dioxonaphthalene-2-carboxylate
CID 102153258
ethyl 2-ethyl-2-methyl-1H-pyridine-4-carboxylate
CID 66933801

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of ethyl 3-hydroxy-3-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate (CID 10442660) is ethyl 3-hydroxy-3-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-3-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-3-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate is CCOC(=O)C1=CC(C)(O)C=CC1=O.
What is the InChIKey of ethyl 3-hydroxy-3-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate?
The InChIKey is XALQNFLWYKKABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-3-14-9(12)7-6-10(2,13)5-4-8(7)11/h4-6,13H,3H2,1-2H3.
What are the key properties of ethyl 3-hydroxy-3-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate?
ethyl 3-hydroxy-3-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate has a molecular weight of 196.20 g/mol, XLogP of 0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 10442660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).