1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylate

C8H9O4- — CID 21145165

IUPAC1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCC1=CC=CC(O)C1(O)C(=O)[O-]
InChIInChI=1S/C8H10O4/c1-5-3-2-4-6(9)8(5,12)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)/p-1
InChIKeyLHEBXDITPBTHSR-UHFFFAOYSA-M
MW169.16 g/mol
LogP-1.66
Rot. Bonds1

About 1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylate

1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 21145165) has the molecular formula C8H9O4- and a molecular weight of 169.16 g/mol. Its IUPAC name is 1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylate
PubChem CID21145165
Molecular FormulaC8H9O4-
Molecular Weight169.16 g/mol
Exact Mass169.05
IUPAC Name1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCC1=CC=CC(O)C1(O)C(=O)[O-]
InChIInChI=1S/C8H10O4/c1-5-3-2-4-6(9)8(5,12)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)/p-1
InChIKeyLHEBXDITPBTHSR-UHFFFAOYSA-M
XLogP-1.66
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.16
LogP ≤ 5-1.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of 1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylate (CID 21145165) is 1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for 1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for 1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylate is CC1=CC=CC(O)C1(O)C(=O)[O-].
What is the InChIKey of 1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is LHEBXDITPBTHSR-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10O4/c1-5-3-2-4-6(9)8(5,12)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)/p-1.
What are the key properties of 1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylate?
1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 169.16 g/mol, XLogP of -1.66, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 21145165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).