2-hydroxy-1-methoxy-5-methyl-4-oxocyclohex-2-ene-1-carboxylic acid

C9H12O5 — CID 22483917

IUPAC2-hydroxy-1-methoxy-5-methyl-4-oxocyclohex-2-ene-1-carboxylic acid
SMILESCOC1(C(=O)O)CC(C)C(=O)C=C1O
InChIInChI=1S/C9H12O5/c1-5-4-9(14-2,8(12)13)7(11)3-6(5)10/h3,5,11H,4H2,1-2H3,(H,12,13)
InChIKeyMBGQGTIFNRGAPX-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.51
Rot. Bonds2

About 2-hydroxy-1-methoxy-5-methyl-4-oxocyclohex-2-ene-1-carboxylic acid

2-hydroxy-1-methoxy-5-methyl-4-oxocyclohex-2-ene-1-carboxylic acid (PubChem CID 22483917) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 2-hydroxy-1-methoxy-5-methyl-4-oxocyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-1-methoxy-5-methyl-4-oxocyclohex-2-ene-1-carboxylic acid
PubChem CID22483917
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name2-hydroxy-1-methoxy-5-methyl-4-oxocyclohex-2-ene-1-carboxylic acid
SMILESCOC1(C(=O)O)CC(C)C(=O)C=C1O
InChIInChI=1S/C9H12O5/c1-5-4-9(14-2,8(12)13)7(11)3-6(5)10/h3,5,11H,4H2,1-2H3,(H,12,13)
InChIKeyMBGQGTIFNRGAPX-UHFFFAOYSA-N
XLogP0.51
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,5R)-5-hydroxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate
CID 101323132
Phomaligol A1
CID 15265875
[(1R,5S)-5-hydroxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate
CID 162880936
Dwjrxszpsoqydz-hqopcjqpsa-
CID 15265874
Dimethyl 3-hydroxy-6-oxocyclohex-4-ene-1,3-dicarboxylate
CID 15322976
Methyl 5-acetyl-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
CID 15322978
Aspergispone F
CID 170988643
Aspergispone E
CID 170988650
Methyl 2-hydroxy-1-methoxy-5-methyl-4-oxocyclohex-2-enecarboxylate
CID 18755506
2-Methylpropyl 1-hydroxy-6-(2-methylpropoxy)-4-oxocyclohex-2-ene-1-carboxylate
CID 56984303
Methyl 1-methoxy-5-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 141037498
3,4-Dimethoxy-1-methylcyclohex-4-ene-1,3-dicarboxylic acid
CID 152599754

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-methoxy-5-methyl-4-oxocyclohex-2-ene-1-carboxylic acid?
The IUPAC name of 2-hydroxy-1-methoxy-5-methyl-4-oxocyclohex-2-ene-1-carboxylic acid (CID 22483917) is 2-hydroxy-1-methoxy-5-methyl-4-oxocyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for 2-hydroxy-1-methoxy-5-methyl-4-oxocyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for 2-hydroxy-1-methoxy-5-methyl-4-oxocyclohex-2-ene-1-carboxylic acid is COC1(C(=O)O)CC(C)C(=O)C=C1O.
What is the InChIKey of 2-hydroxy-1-methoxy-5-methyl-4-oxocyclohex-2-ene-1-carboxylic acid?
The InChIKey is MBGQGTIFNRGAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-5-4-9(14-2,8(12)13)7(11)3-6(5)10/h3,5,11H,4H2,1-2H3,(H,12,13).
What are the key properties of 2-hydroxy-1-methoxy-5-methyl-4-oxocyclohex-2-ene-1-carboxylic acid?
2-hydroxy-1-methoxy-5-methyl-4-oxocyclohex-2-ene-1-carboxylic acid has a molecular weight of 200.19 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-methoxy-5-methyl-4-oxocyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 22483917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).