2-[3-(carboxymethyl)-4-methyl-2-oxocyclohex-3-en-1-yl]acetic acid

C11H14O5 — CID 121224083

IUPAC2-[3-(carboxymethyl)-4-methyl-2-oxocyclohex-3-en-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)C(=O)C(CC(=O)O)CC1
InChIInChI=1S/C11H14O5/c1-6-2-3-7(4-9(12)13)11(16)8(6)5-10(14)15/h7H,2-5H2,1H3,(H,12,13)(H,14,15)
InChIKeyFKNOSDUACRKJLT-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.23
Rot. Bonds4

About 2-[3-(carboxymethyl)-4-methyl-2-oxocyclohex-3-en-1-yl]acetic acid

2-[3-(carboxymethyl)-4-methyl-2-oxocyclohex-3-en-1-yl]acetic acid (PubChem CID 121224083) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 2-[3-(carboxymethyl)-4-methyl-2-oxocyclohex-3-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(carboxymethyl)-4-methyl-2-oxocyclohex-3-en-1-yl]acetic acid
PubChem CID121224083
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name2-[3-(carboxymethyl)-4-methyl-2-oxocyclohex-3-en-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)C(=O)C(CC(=O)O)CC1
InChIInChI=1S/C11H14O5/c1-6-2-3-7(4-9(12)13)11(16)8(6)5-10(14)15/h7H,2-5H2,1H3,(H,12,13)(H,14,15)
InChIKeyFKNOSDUACRKJLT-UHFFFAOYSA-N
XLogP1.23
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-Hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-4-oxopentanoic acid
CID 597086
7-(2,4,5-Trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid
CID 19088066
2,3-Dimethyl-4-oxo-2-cyclopentene-1-carboxylic acid
CID 129670889
4-Methylcyclohexene-1,2-dicarboxylic
CID 20208114
(6R,7R)-7-(2-diazoacetyl)-6,7-dimethyl-2,3,4,5,6,7-hexahydro-1H-inden-1-one
CID 94037621
3-Hydroxy-5-oxo-4-propionylcyclohex-3-enecarboxylic acid
CID 86385
4-(4-Methylcyclohex-3-en-1-yl)-2,4-dioxo-butanoic acid
CID 510863
3,4-Dimethyl-2-oxocyclopent-3-enylacetic acid
CID 578973
(1S,6R)-3,4-dimethyl-6-propanoylcyclohex-3-ene-1-carboxylic acid
CID 12164543
2-(2-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl)acetic acid
CID 91076671
trans-3,4-Dimethyl-3-cyclohexene-1,2-dicarboxylic acid
CID 129806908
(4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,3,4,5,6,7-hexahydro-1H-indene-4-carboxylic acid
CID 164889754

Frequently Asked Questions

What is the IUPAC name of 2-[3-(carboxymethyl)-4-methyl-2-oxocyclohex-3-en-1-yl]acetic acid?
The IUPAC name of 2-[3-(carboxymethyl)-4-methyl-2-oxocyclohex-3-en-1-yl]acetic acid (CID 121224083) is 2-[3-(carboxymethyl)-4-methyl-2-oxocyclohex-3-en-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(carboxymethyl)-4-methyl-2-oxocyclohex-3-en-1-yl]acetic acid?
The canonical SMILES for 2-[3-(carboxymethyl)-4-methyl-2-oxocyclohex-3-en-1-yl]acetic acid is CC1=C(CC(=O)O)C(=O)C(CC(=O)O)CC1.
What is the InChIKey of 2-[3-(carboxymethyl)-4-methyl-2-oxocyclohex-3-en-1-yl]acetic acid?
The InChIKey is FKNOSDUACRKJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-6-2-3-7(4-9(12)13)11(16)8(6)5-10(14)15/h7H,2-5H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-[3-(carboxymethyl)-4-methyl-2-oxocyclohex-3-en-1-yl]acetic acid?
2-[3-(carboxymethyl)-4-methyl-2-oxocyclohex-3-en-1-yl]acetic acid has a molecular weight of 226.23 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(carboxymethyl)-4-methyl-2-oxocyclohex-3-en-1-yl]acetic acid is sourced from PubChem (CID 121224083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).