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

C9H12O4 — CID 163393159

IUPAC6,6-bis(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC=CC1(CO)CO
InChIInChI=1S/C9H12O4/c10-5-9(6-11)4-2-1-3-7(9)8(12)13/h1-4,7,10-11H,5-6H2,(H,12,13)
InChIKeyVPLDWFOUVJAARM-UHFFFAOYSA-N
MW184.19 g/mol
LogP-0.22
Rot. Bonds3

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

6,6-bis(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 163393159) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 6,6-bis(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6,6-bis(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID163393159
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name6,6-bis(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC=CC1(CO)CO
InChIInChI=1S/C9H12O4/c10-5-9(6-11)4-2-1-3-7(9)8(12)13/h1-4,7,10-11H,5-6H2,(H,12,13)
InChIKeyVPLDWFOUVJAARM-UHFFFAOYSA-N
XLogP-0.22
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6-bis(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6,6-bis(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylic acid (CID 163393159) is 6,6-bis(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6,6-bis(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6,6-bis(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C=CC=CC1(CO)CO.
What is the InChIKey of 6,6-bis(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is VPLDWFOUVJAARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c10-5-9(6-11)4-2-1-3-7(9)8(12)13/h1-4,7,10-11H,5-6H2,(H,12,13).
What are the key properties of 6,6-bis(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylic acid?
6,6-bis(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of -0.22, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-bis(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 163393159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).