6-hydroxy-3-(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylic acid

C8H10O4 — CID 89318782

IUPAC6-hydroxy-3-(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=C(CO)C=CC1O
InChIInChI=1S/C8H10O4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-3,6-7,9-10H,4H2,(H,11,12)
InChIKeyNLZLKCGAFIRSML-UHFFFAOYSA-N
MW170.16 g/mol
LogP-0.46
Rot. Bonds2

About 6-hydroxy-3-(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylic acid

6-hydroxy-3-(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 89318782) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 6-hydroxy-3-(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-3-(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID89318782
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name6-hydroxy-3-(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=C(CO)C=CC1O
InChIInChI=1S/C8H10O4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-3,6-7,9-10H,4H2,(H,11,12)
InChIKeyNLZLKCGAFIRSML-UHFFFAOYSA-N
XLogP-0.46
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 ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3-(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-hydroxy-3-(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylic acid (CID 89318782) is 6-hydroxy-3-(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-hydroxy-3-(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-hydroxy-3-(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C=C(CO)C=CC1O.
What is the InChIKey of 6-hydroxy-3-(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is NLZLKCGAFIRSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-3,6-7,9-10H,4H2,(H,11,12).
What are the key properties of 6-hydroxy-3-(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylic acid?
6-hydroxy-3-(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 170.16 g/mol, XLogP of -0.46, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3-(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 89318782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).