3-hydroxy-4,5-dimethylcyclohexene-1-carboxylic acid

C9H14O3 — CID 59477067

IUPAC3-hydroxy-4,5-dimethylcyclohexene-1-carboxylic acid
SMILESCC1CC(C(=O)O)=CC(O)C1C
InChIInChI=1S/C9H14O3/c1-5-3-7(9(11)12)4-8(10)6(5)2/h4-6,8,10H,3H2,1-2H3,(H,11,12)
InChIKeyFFLXCIUKFMBYMG-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.03
Rot. Bonds1

About 3-hydroxy-4,5-dimethylcyclohexene-1-carboxylic acid

3-hydroxy-4,5-dimethylcyclohexene-1-carboxylic acid (PubChem CID 59477067) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 3-hydroxy-4,5-dimethylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-4,5-dimethylcyclohexene-1-carboxylic acid
PubChem CID59477067
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name3-hydroxy-4,5-dimethylcyclohexene-1-carboxylic acid
SMILESCC1CC(C(=O)O)=CC(O)C1C
InChIInChI=1S/C9H14O3/c1-5-3-7(9(11)12)4-8(10)6(5)2/h4-6,8,10H,3H2,1-2H3,(H,11,12)
InChIKeyFFLXCIUKFMBYMG-UHFFFAOYSA-N
XLogP1.03
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4R,5S)-4,5-diamino-3-hydroxycyclohexene-1-carboxylic acid
CID 68821914
(1S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid
CID 87931543
4-hydroxy-5-methyl-3-phosphonooxycyclohexene-1-carboxylic acid
CID 162154749
(3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)cyclohexene-1-carboxylic acid
CID 15730597
(3S)-3-chlorocyclobutene-1-carboxylic acid
CID 134533701
2,3-dimethyl-3,4-dihydro-2H-azepine-5-carboxylic acid
CID 146439704
4,5-dimethyl-3-oxocyclohexene-1-carboxylic acid
CID 59477065
(3R,4S,5R)-3-deuterio-3,4,5-trihydroxycyclohexene-1-carboxylic acid
CID 59869332
(2R,3aR,7S,7aS)-7-hydroxy-2-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid
CID 163156555
(3S,4S,5R)-3,4,5-trimethyl-N-oxocyclohexene-1-carboxamide
CID 88917966
3-hydroxy-5-[(4-hydroxy-2,5,6,6-tetramethyloxan-3-yl)methoxymethyl]-4-methylcyclohexene-1-carboxylic acid
CID 58774205
2-[bis(2-hydroxyethyl)amino]ethanol;3,4,5-trihydroxycyclohexene-1-carboxylic acid
CID 173189195

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4,5-dimethylcyclohexene-1-carboxylic acid?
The IUPAC name of 3-hydroxy-4,5-dimethylcyclohexene-1-carboxylic acid (CID 59477067) is 3-hydroxy-4,5-dimethylcyclohexene-1-carboxylic acid.
What is the SMILES notation for 3-hydroxy-4,5-dimethylcyclohexene-1-carboxylic acid?
The canonical SMILES for 3-hydroxy-4,5-dimethylcyclohexene-1-carboxylic acid is CC1CC(C(=O)O)=CC(O)C1C.
What is the InChIKey of 3-hydroxy-4,5-dimethylcyclohexene-1-carboxylic acid?
The InChIKey is FFLXCIUKFMBYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-5-3-7(9(11)12)4-8(10)6(5)2/h4-6,8,10H,3H2,1-2H3,(H,11,12).
What are the key properties of 3-hydroxy-4,5-dimethylcyclohexene-1-carboxylic acid?
3-hydroxy-4,5-dimethylcyclohexene-1-carboxylic acid has a molecular weight of 170.21 g/mol, XLogP of 1.03, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4,5-dimethylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 59477067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).