3,4-bis(hydroxymethyl)-6-methylbenzene-1,2-diol

C9H12O4 — CID 174735700

IUPAC3,4-bis(hydroxymethyl)-6-methylbenzene-1,2-diol
SMILESCc1cc(CO)c(CO)c(O)c1O
InChIInChI=1S/C9H12O4/c1-5-2-6(3-10)7(4-11)9(13)8(5)12/h2,10-13H,3-4H2,1H3
InChIKeyOQPKQLBBXKTYGK-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.39
Rot. Bonds2

About 3,4-bis(hydroxymethyl)-6-methylbenzene-1,2-diol

3,4-bis(hydroxymethyl)-6-methylbenzene-1,2-diol (PubChem CID 174735700) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3,4-bis(hydroxymethyl)-6-methylbenzene-1,2-diol.

Molecular Properties

Compound Name3,4-bis(hydroxymethyl)-6-methylbenzene-1,2-diol
PubChem CID174735700
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name3,4-bis(hydroxymethyl)-6-methylbenzene-1,2-diol
SMILESCc1cc(CO)c(CO)c(O)c1O
InChIInChI=1S/C9H12O4/c1-5-2-6(3-10)7(4-11)9(13)8(5)12/h2,10-13H,3-4H2,1H3
InChIKeyOQPKQLBBXKTYGK-UHFFFAOYSA-N
XLogP0.39
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(hydroxymethyl)-6-methylbenzene-1,2-diol?
The IUPAC name of 3,4-bis(hydroxymethyl)-6-methylbenzene-1,2-diol (CID 174735700) is 3,4-bis(hydroxymethyl)-6-methylbenzene-1,2-diol.
What is the SMILES notation for 3,4-bis(hydroxymethyl)-6-methylbenzene-1,2-diol?
The canonical SMILES for 3,4-bis(hydroxymethyl)-6-methylbenzene-1,2-diol is Cc1cc(CO)c(CO)c(O)c1O.
What is the InChIKey of 3,4-bis(hydroxymethyl)-6-methylbenzene-1,2-diol?
The InChIKey is OQPKQLBBXKTYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-5-2-6(3-10)7(4-11)9(13)8(5)12/h2,10-13H,3-4H2,1H3.
What are the key properties of 3,4-bis(hydroxymethyl)-6-methylbenzene-1,2-diol?
3,4-bis(hydroxymethyl)-6-methylbenzene-1,2-diol has a molecular weight of 184.19 g/mol, XLogP of 0.39, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(hydroxymethyl)-6-methylbenzene-1,2-diol is sourced from PubChem (CID 174735700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).