4-hydroxy-5-methylcyclohexane-1,2-dicarboxylic acid

C9H14O5 — CID 71027320

IUPAC4-hydroxy-5-methylcyclohexane-1,2-dicarboxylic acid
SMILESCC1CC(C(=O)O)C(C(=O)O)CC1O
InChIInChI=1S/C9H14O5/c1-4-2-5(8(11)12)6(9(13)14)3-7(4)10/h4-7,10H,2-3H2,1H3,(H,11,12)(H,13,14)
InChIKeyJTJQKYXYIBYAEB-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.18
Rot. Bonds2

About 4-hydroxy-5-methylcyclohexane-1,2-dicarboxylic acid

4-hydroxy-5-methylcyclohexane-1,2-dicarboxylic acid (PubChem CID 71027320) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 4-hydroxy-5-methylcyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4-hydroxy-5-methylcyclohexane-1,2-dicarboxylic acid
PubChem CID71027320
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name4-hydroxy-5-methylcyclohexane-1,2-dicarboxylic acid
SMILESCC1CC(C(=O)O)C(C(=O)O)CC1O
InChIInChI=1S/C9H14O5/c1-4-2-5(8(11)12)6(9(13)14)3-7(4)10/h4-7,10H,2-3H2,1H3,(H,11,12)(H,13,14)
InChIKeyJTJQKYXYIBYAEB-UHFFFAOYSA-N
XLogP0.18
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S,4R,5S)-4,5-dihydroxycyclohexane-1,2-dicarboxylic acid
CID 68905410
(1S,2S,4R,5R)-4,5-dimethylcyclohexane-1,2-dicarboxylic acid
CID 124821426
(2S)-2-methylcyclopropane-1-carboxylic acid
CID 70278837
trans-(1R,2R)-2-methylcyclopropane-1-carboxylic acid
CID 6995705
cis-(1R,4S)-2,5-dimethylcyclohexane-1,4-dicarboxylic acid
CID 22841267
(1R,3S,4S)-3-hydroxy-4-methylcyclopentane-1-carboxylic acid
CID 135389555
(1S,3S,4R)-3-hydroxy-4-methylcyclopentane-1-carboxylic acid
CID 160545951
2,3-dihydroxycyclobutane-1-carboxylic acid
CID 174933453
(1S,2S,4R,5S)-4,5-dihydroxy-2-methoxycarbonylcyclohexane-1-carboxylic acid
CID 10856936
cis-(1R,2S)-cyclopropane-1,2-dicarboxylic acid
CID 726455
trans-(1S,2S)-2-methylcyclopropan-1-ol
CID 13410812
(1R,2S,3S,4S)-2,3,4-trimethylcyclopentane-1-carboxylic acid
CID 44722597

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-methylcyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 4-hydroxy-5-methylcyclohexane-1,2-dicarboxylic acid (CID 71027320) is 4-hydroxy-5-methylcyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 4-hydroxy-5-methylcyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 4-hydroxy-5-methylcyclohexane-1,2-dicarboxylic acid is CC1CC(C(=O)O)C(C(=O)O)CC1O.
What is the InChIKey of 4-hydroxy-5-methylcyclohexane-1,2-dicarboxylic acid?
The InChIKey is JTJQKYXYIBYAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-4-2-5(8(11)12)6(9(13)14)3-7(4)10/h4-7,10H,2-3H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 4-hydroxy-5-methylcyclohexane-1,2-dicarboxylic acid?
4-hydroxy-5-methylcyclohexane-1,2-dicarboxylic acid has a molecular weight of 202.21 g/mol, XLogP of 0.18, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-methylcyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 71027320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).