3,6-dihydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid

C8H10O4 — CID 66586624

IUPAC3,6-dihydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(O)C=CC(O)=CC1C(=O)O
InChIInChI=1S/C8H10O4/c1-8(12)3-2-5(9)4-6(8)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)
InChIKeyNUEDBASEAUPUPY-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.45
Rot. Bonds1

About 3,6-dihydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid

3,6-dihydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 66586624) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 3,6-dihydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name3,6-dihydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID66586624
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name3,6-dihydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(O)C=CC(O)=CC1C(=O)O
InChIInChI=1S/C8H10O4/c1-8(12)3-2-5(9)4-6(8)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)
InChIKeyNUEDBASEAUPUPY-UHFFFAOYSA-N
XLogP0.45
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-Hydroxy-2-methylbenzoic acid
CID 21613087
o-Hydroxy salicylic acid
CID 17862778
1,2-Dihydroxycyclohexadiene carboxylic acid
CID 20026377
o-Hydroxyphthalsaure
CID 22292283
2,5-Dihydroxyphthalic acid
CID 23366592
Dihydrooxybenzoic acid
CID 44308128
Hydroquinone-1,4-diacetic acid
CID 57465820
2,5-Dihydroxysalicylic acid
CID 67823854
Dihydroxy-3,5-cyclohexadiene-1,4-dicarboxylic acid
CID 90258234
Methyl 6-hydroxycyclohexa-2,4-diene-1-carboxylate
CID 123625865
m-Dihydroxyphenylacetic acid
CID 129664515
6-Fluoro-6-hydroxy-4-prop-2-enylcyclohexa-2,4-diene-1-carboxylic acid
CID 17977269

Frequently Asked Questions

What is the IUPAC name of 3,6-dihydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 3,6-dihydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 66586624) is 3,6-dihydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 3,6-dihydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 3,6-dihydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid is CC1(O)C=CC(O)=CC1C(=O)O.
What is the InChIKey of 3,6-dihydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is NUEDBASEAUPUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-8(12)3-2-5(9)4-6(8)7(10)11/h2-4,6,9,12H,1H3,(H,10,11).
What are the key properties of 3,6-dihydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
3,6-dihydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 170.16 g/mol, XLogP of 0.45, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 66586624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).