1-hydroxy-4-phenylcyclohexa-3,5-diene-1,2-dicarboxylic acid

C14H12O5 — CID 174746111

IUPAC1-hydroxy-4-phenylcyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESO=C(O)C1C=C(c2ccccc2)C=CC1(O)C(=O)O
InChIInChI=1S/C14H12O5/c15-12(16)11-8-10(9-4-2-1-3-5-9)6-7-14(11,19)13(17)18/h1-8,11,19H,(H,15,16)(H,17,18)
InChIKeyBLMZKOAQYSKGNH-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.16
Rot. Bonds3

About 1-hydroxy-4-phenylcyclohexa-3,5-diene-1,2-dicarboxylic acid

1-hydroxy-4-phenylcyclohexa-3,5-diene-1,2-dicarboxylic acid (PubChem CID 174746111) has the molecular formula C14H12O5 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1-hydroxy-4-phenylcyclohexa-3,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-hydroxy-4-phenylcyclohexa-3,5-diene-1,2-dicarboxylic acid
PubChem CID174746111
Molecular FormulaC14H12O5
Molecular Weight260.25 g/mol
Exact Mass260.07
IUPAC Name1-hydroxy-4-phenylcyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESO=C(O)C1C=C(c2ccccc2)C=CC1(O)C(=O)O
InChIInChI=1S/C14H12O5/c15-12(16)11-8-10(9-4-2-1-3-5-9)6-7-14(11,19)13(17)18/h1-8,11,19H,(H,15,16)(H,17,18)
InChIKeyBLMZKOAQYSKGNH-UHFFFAOYSA-N
XLogP1.16
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-phenylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
The IUPAC name of 1-hydroxy-4-phenylcyclohexa-3,5-diene-1,2-dicarboxylic acid (CID 174746111) is 1-hydroxy-4-phenylcyclohexa-3,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 1-hydroxy-4-phenylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for 1-hydroxy-4-phenylcyclohexa-3,5-diene-1,2-dicarboxylic acid is O=C(O)C1C=C(c2ccccc2)C=CC1(O)C(=O)O.
What is the InChIKey of 1-hydroxy-4-phenylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
The InChIKey is BLMZKOAQYSKGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5/c15-12(16)11-8-10(9-4-2-1-3-5-9)6-7-14(11,19)13(17)18/h1-8,11,19H,(H,15,16)(H,17,18).
What are the key properties of 1-hydroxy-4-phenylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
1-hydroxy-4-phenylcyclohexa-3,5-diene-1,2-dicarboxylic acid has a molecular weight of 260.25 g/mol, XLogP of 1.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-phenylcyclohexa-3,5-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 174746111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).