1,6-dihydroxy-5-methylcyclohexa-2,4-diene-1-carboxylic acid

C8H10O4 — CID 5121034

IUPAC1,6-dihydroxy-5-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=CC=CC(O)(C(=O)O)C1O
InChIInChI=1S/C8H10O4/c1-5-3-2-4-8(12,6(5)9)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)
InChIKeyAXRMZRLNCOVFJZ-UHFFFAOYSA-N
MW170.16 g/mol
LogP-0.32
Rot. Bonds1

About 1,6-dihydroxy-5-methylcyclohexa-2,4-diene-1-carboxylic acid

1,6-dihydroxy-5-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 5121034) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 1,6-dihydroxy-5-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1,6-dihydroxy-5-methylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID5121034
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name1,6-dihydroxy-5-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=CC=CC(O)(C(=O)O)C1O
InChIInChI=1S/C8H10O4/c1-5-3-2-4-8(12,6(5)9)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)
InChIKeyAXRMZRLNCOVFJZ-UHFFFAOYSA-N
XLogP-0.32
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 ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,6-dihydroxy-5-methylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1,6-dihydroxy-5-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 5121034) is 1,6-dihydroxy-5-methylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1,6-dihydroxy-5-methylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1,6-dihydroxy-5-methylcyclohexa-2,4-diene-1-carboxylic acid is CC1=CC=CC(O)(C(=O)O)C1O.
What is the InChIKey of 1,6-dihydroxy-5-methylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is AXRMZRLNCOVFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-5-3-2-4-8(12,6(5)9)7(10)11/h2-4,6,9,12H,1H3,(H,10,11).
What are the key properties of 1,6-dihydroxy-5-methylcyclohexa-2,4-diene-1-carboxylic acid?
1,6-dihydroxy-5-methylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 170.16 g/mol, XLogP of -0.32, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dihydroxy-5-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 5121034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).