5-hydroxy-4-methyl-3-oxocyclohexene-1-carboxylic acid

C8H10O4 — CID 66679633

IUPAC5-hydroxy-4-methyl-3-oxocyclohexene-1-carboxylic acid
SMILESCC1C(=O)C=C(C(=O)O)CC1O
InChIInChI=1S/C8H10O4/c1-4-6(9)2-5(8(11)12)3-7(4)10/h2,4,7,10H,3H2,1H3,(H,11,12)
InChIKeyNMJVFRPAKBILLN-UHFFFAOYSA-N
MW170.16 g/mol
LogP-0.03
Rot. Bonds1

About 5-hydroxy-4-methyl-3-oxocyclohexene-1-carboxylic acid

5-hydroxy-4-methyl-3-oxocyclohexene-1-carboxylic acid (PubChem CID 66679633) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 5-hydroxy-4-methyl-3-oxocyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-4-methyl-3-oxocyclohexene-1-carboxylic acid
PubChem CID66679633
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name5-hydroxy-4-methyl-3-oxocyclohexene-1-carboxylic acid
SMILESCC1C(=O)C=C(C(=O)O)CC1O
InChIInChI=1S/C8H10O4/c1-4-6(9)2-5(8(11)12)3-7(4)10/h2,4,7,10H,3H2,1H3,(H,11,12)
InChIKeyNMJVFRPAKBILLN-UHFFFAOYSA-N
XLogP-0.03
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-Carboxypropionyl)-6-hydroxy-cyclohexa-2,4-diene carboxylic acid
CID 5287432
[5-Hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoate
CID 45359639
[(1R,5S,6S)-5-hydroxy-3-(hydroxymethyl)-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (Z)-2-methylbut-2-enoate
CID 145975417
(2R,3S)-2,3-dihydroxy-2,3-dihydro-p-cumate
CID 9543088
(1R,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate
CID 25246102
6alpha-Hydroxygermacra-1(10),4,11(13)-trien-12-oate
CID 90659153
8beta-hydroxygermacrene A acid
CID 90657347
antheminone A
CID 44447079
(4S,5S,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one
CID 14589114
Waraterpol-1,4-quinone
CID 21635178
2-[(1S,2R,3E,7E)-2-Hydroxy-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid
CID 90659154
2-[(1R,3E,7E,10S)-10-Hydroxy-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid
CID 135397913

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-methyl-3-oxocyclohexene-1-carboxylic acid?
The IUPAC name of 5-hydroxy-4-methyl-3-oxocyclohexene-1-carboxylic acid (CID 66679633) is 5-hydroxy-4-methyl-3-oxocyclohexene-1-carboxylic acid.
What is the SMILES notation for 5-hydroxy-4-methyl-3-oxocyclohexene-1-carboxylic acid?
The canonical SMILES for 5-hydroxy-4-methyl-3-oxocyclohexene-1-carboxylic acid is CC1C(=O)C=C(C(=O)O)CC1O.
What is the InChIKey of 5-hydroxy-4-methyl-3-oxocyclohexene-1-carboxylic acid?
The InChIKey is NMJVFRPAKBILLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-4-6(9)2-5(8(11)12)3-7(4)10/h2,4,7,10H,3H2,1H3,(H,11,12).
What are the key properties of 5-hydroxy-4-methyl-3-oxocyclohexene-1-carboxylic acid?
5-hydroxy-4-methyl-3-oxocyclohexene-1-carboxylic acid has a molecular weight of 170.16 g/mol, XLogP of -0.03, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-methyl-3-oxocyclohexene-1-carboxylic acid is sourced from PubChem (CID 66679633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).