methyl 6-hydroxy-4-oxocyclohexene-1-carboxylate

C8H10O4 — CID 123495961

IUPACmethyl 6-hydroxy-4-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCC(=O)CC1O
InChIInChI=1S/C8H10O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h3,7,10H,2,4H2,1H3
InChIKeyYJMRIQPHDZCMNQ-UHFFFAOYSA-N
MW170.16 g/mol
LogP-0.19
Rot. Bonds1

About methyl 6-hydroxy-4-oxocyclohexene-1-carboxylate

methyl 6-hydroxy-4-oxocyclohexene-1-carboxylate (PubChem CID 123495961) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is methyl 6-hydroxy-4-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-hydroxy-4-oxocyclohexene-1-carboxylate
PubChem CID123495961
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Namemethyl 6-hydroxy-4-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCC(=O)CC1O
InChIInChI=1S/C8H10O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h3,7,10H,2,4H2,1H3
InChIKeyYJMRIQPHDZCMNQ-UHFFFAOYSA-N
XLogP-0.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 6-hydroxy-4-oxocyclohexene-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

methyl (4S,6S)-6-hydroxy-4-iodocyclohexene-1-carboxylate
CID 118018354
methyl (6R)-3,6-dihydroxycyclohexa-1,3-diene-1-carboxylate
CID 130281891
methyl 3-methyl-5-oxocyclopentene-1-carboxylate
CID 90775722
methyl 5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate
CID 118994188
methyl 2-methyl-2,5-dihydrothiophene-3-carboxylate
CID 141155495
dimethyl cyclopent-2-ene-1,2-dicarboxylate
CID 14936178
methyl 1-hydroxy-8-methyl-6-oxo-1,4a,5,7,8,8a-hexahydroisochromene-4-carboxylate
CID 162808028
methyl 1,6-dioxo-4,4a,5,7-tetrahydro-3H-isoquinoline-2-carboxylate
CID 15309479
methyl (7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate
CID 11008580
dimethyl 2-hydroxy-1-methyl-3,4-dihydro-2H-pyridine-4,5-dicarboxylate
CID 13048043
methyl (1E)-9-[(2E)-2-methoxycarbonylcyclonon-2-en-1-yl]cyclononene-1-carboxylate
CID 102276542
methyl (5R)-5-tert-butylcyclopentene-1-carboxylate
CID 101263082

Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxy-4-oxocyclohexene-1-carboxylate?
The IUPAC name of methyl 6-hydroxy-4-oxocyclohexene-1-carboxylate (CID 123495961) is methyl 6-hydroxy-4-oxocyclohexene-1-carboxylate.
What is the SMILES notation for methyl 6-hydroxy-4-oxocyclohexene-1-carboxylate?
The canonical SMILES for methyl 6-hydroxy-4-oxocyclohexene-1-carboxylate is COC(=O)C1=CCC(=O)CC1O.
What is the InChIKey of methyl 6-hydroxy-4-oxocyclohexene-1-carboxylate?
The InChIKey is YJMRIQPHDZCMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h3,7,10H,2,4H2,1H3.
What are the key properties of methyl 6-hydroxy-4-oxocyclohexene-1-carboxylate?
methyl 6-hydroxy-4-oxocyclohexene-1-carboxylate has a molecular weight of 170.16 g/mol, XLogP of -0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hydroxy-4-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 123495961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).