methyl 2-hydroxy-3,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

C10H14O4 — CID 3015856

IUPACmethyl 2-hydroxy-3,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1C(O)=C(C)C(=O)CC1C
InChIInChI=1S/C10H14O4/c1-5-4-7(11)6(2)9(12)8(5)10(13)14-3/h5,8,12H,4H2,1-3H3
InChIKeyGRUZVKBJCPADAL-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.22
Rot. Bonds1

About methyl 2-hydroxy-3,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

methyl 2-hydroxy-3,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 3015856) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is methyl 2-hydroxy-3,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID3015856
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namemethyl 2-hydroxy-3,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1C(O)=C(C)C(=O)CC1C
InChIInChI=1S/C10H14O4/c1-5-4-7(11)6(2)9(12)8(5)10(13)14-3/h5,8,12H,4H2,1-3H3
InChIKeyGRUZVKBJCPADAL-UHFFFAOYSA-N
XLogP1.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-hydroxy-3,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 11790517
methyl (3Z)-3-(dimethylaminomethylidene)-6-methyl-2,4-dioxocyclohexane-1-carboxylate
CID 66489405
cis-methyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 11040926
dimethyl (5R,6S)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate
CID 769447
dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 3271327
methyl (1S,6R)-6-methyl-2-oxo-4-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 10331721
dimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate
CID 98538878
ethyl (1S,6S)-3-ethyl-2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 125485501
ethyl (1R,6S)-3-(1,2-benzoxazol-3-yl)-2-hydroxy-6-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136745932
tetramethyl (1R,4S,5R,8S)-3,7-dihydroxybicyclo[3.3.1]nona-2,6-diene-2,4,6,8-tetracarboxylate
CID 54688699
methyl 6-cyclopenta-2,4-dien-1-yl-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
CID 4992448
dimethyl (2R,3R,5S,6R)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate
CID 124925345

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 2-hydroxy-3,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (CID 3015856) is methyl 2-hydroxy-3,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 2-hydroxy-3,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 2-hydroxy-3,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is COC(=O)C1C(O)=C(C)C(=O)CC1C.
What is the InChIKey of methyl 2-hydroxy-3,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is GRUZVKBJCPADAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-5-4-7(11)6(2)9(12)8(5)10(13)14-3/h5,8,12H,4H2,1-3H3.
What are the key properties of methyl 2-hydroxy-3,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
methyl 2-hydroxy-3,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 3015856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).