methyl 6-cyclopenta-2,4-dien-1-yl-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate

C13H14O4 — CID 4992448

IUPACmethyl 6-cyclopenta-2,4-dien-1-yl-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1C(O)=CC(=O)CC1C1C=CC=C1
InChIInChI=1S/C13H14O4/c1-17-13(16)12-10(8-4-2-3-5-8)6-9(14)7-11(12)15/h2-5,7-8,10,12,15H,6H2,1H3
InChIKeyJGVADQPKROOQSX-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.55
Rot. Bonds2

About methyl 6-cyclopenta-2,4-dien-1-yl-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate

methyl 6-cyclopenta-2,4-dien-1-yl-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 4992448) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl 6-cyclopenta-2,4-dien-1-yl-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-cyclopenta-2,4-dien-1-yl-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID4992448
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namemethyl 6-cyclopenta-2,4-dien-1-yl-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1C(O)=CC(=O)CC1C1C=CC=C1
InChIInChI=1S/C13H14O4/c1-17-13(16)12-10(8-4-2-3-5-8)6-9(14)7-11(12)15/h2-5,7-8,10,12,15H,6H2,1H3
InChIKeyJGVADQPKROOQSX-UHFFFAOYSA-N
XLogP1.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (1S,6S)-2-hydroxy-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
CID 6943850
methyl 5-oxo-2,3,3a,4-tetrahydro-1H-pentalene-2-carboxylate
CID 102368825
cis-methyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 11040926
methyl 2-hydroxy-3,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 3015856
methyl 3-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 130028820
methyl (1S,6R)-6-methyl-2-oxo-4-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 10331721
methyl (1R,6R)-4-amino-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 51970580
methyl 2-methyl-6-(4-nitrophenyl)-4-oxocyclohex-2-ene-1-carboxylate
CID 13237708
dimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate
CID 98538878
methyl (3S,3aS,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-carboxylate
CID 102120158
methyl (2S,3S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate
CID 100968383
methyl 2-butyl-4-oxocyclopent-2-ene-1-carboxylate
CID 45098848

Frequently Asked Questions

What is the IUPAC name of methyl 6-cyclopenta-2,4-dien-1-yl-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 6-cyclopenta-2,4-dien-1-yl-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate (CID 4992448) is methyl 6-cyclopenta-2,4-dien-1-yl-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 6-cyclopenta-2,4-dien-1-yl-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 6-cyclopenta-2,4-dien-1-yl-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate is COC(=O)C1C(O)=CC(=O)CC1C1C=CC=C1.
What is the InChIKey of methyl 6-cyclopenta-2,4-dien-1-yl-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is JGVADQPKROOQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-17-13(16)12-10(8-4-2-3-5-8)6-9(14)7-11(12)15/h2-5,7-8,10,12,15H,6H2,1H3.
What are the key properties of methyl 6-cyclopenta-2,4-dien-1-yl-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate?
methyl 6-cyclopenta-2,4-dien-1-yl-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 234.25 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-cyclopenta-2,4-dien-1-yl-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 4992448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).