2-cyclohexa-1,3-dien-1-yl-2,2-dihydroxyacetic acid

C8H10O4 — CID 22417298

IUPAC2-cyclohexa-1,3-dien-1-yl-2,2-dihydroxyacetic acid
SMILESO=C(O)C(O)(O)C1=CC=CCC1
InChIInChI=1S/C8H10O4/c9-7(10)8(11,12)6-4-2-1-3-5-6/h1-2,4,11-12H,3,5H2,(H,9,10)
InChIKeyOTTQZPLOVWWYNK-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.03
Rot. Bonds2

About 2-cyclohexa-1,3-dien-1-yl-2,2-dihydroxyacetic acid

2-cyclohexa-1,3-dien-1-yl-2,2-dihydroxyacetic acid (PubChem CID 22417298) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-2,2-dihydroxyacetic acid.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-yl-2,2-dihydroxyacetic acid
PubChem CID22417298
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name2-cyclohexa-1,3-dien-1-yl-2,2-dihydroxyacetic acid
SMILESO=C(O)C(O)(O)C1=CC=CCC1
InChIInChI=1S/C8H10O4/c9-7(10)8(11,12)6-4-2-1-3-5-6/h1-2,4,11-12H,3,5H2,(H,9,10)
InChIKeyOTTQZPLOVWWYNK-UHFFFAOYSA-N
XLogP0.03
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-yl-2,2-dihydroxyacetic acid?
The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-2,2-dihydroxyacetic acid (CID 22417298) is 2-cyclohexa-1,3-dien-1-yl-2,2-dihydroxyacetic acid.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-2,2-dihydroxyacetic acid?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-2,2-dihydroxyacetic acid is O=C(O)C(O)(O)C1=CC=CCC1.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-2,2-dihydroxyacetic acid?
The InChIKey is OTTQZPLOVWWYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c9-7(10)8(11,12)6-4-2-1-3-5-6/h1-2,4,11-12H,3,5H2,(H,9,10).
What are the key properties of 2-cyclohexa-1,3-dien-1-yl-2,2-dihydroxyacetic acid?
2-cyclohexa-1,3-dien-1-yl-2,2-dihydroxyacetic acid has a molecular weight of 170.16 g/mol, XLogP of 0.03, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-yl-2,2-dihydroxyacetic acid is sourced from PubChem (CID 22417298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).