5-(hydroxymethyl)-3-methoxy-4-methylbenzene-1,2-diol

C9H12O4 — CID 91826699

IUPAC5-(hydroxymethyl)-3-methoxy-4-methylbenzene-1,2-diol
SMILESCOc1c(C)c(CO)cc(O)c1O
InChIInChI=1S/C9H12O4/c1-5-6(4-10)3-7(11)8(12)9(5)13-2/h3,10-12H,4H2,1-2H3
InChIKeyZIPVVUVBSSGSBC-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.91
Rot. Bonds2

About 5-(hydroxymethyl)-3-methoxy-4-methylbenzene-1,2-diol

5-(hydroxymethyl)-3-methoxy-4-methylbenzene-1,2-diol (PubChem CID 91826699) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 5-(hydroxymethyl)-3-methoxy-4-methylbenzene-1,2-diol.

Molecular Properties

Compound Name5-(hydroxymethyl)-3-methoxy-4-methylbenzene-1,2-diol
PubChem CID91826699
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name5-(hydroxymethyl)-3-methoxy-4-methylbenzene-1,2-diol
SMILESCOc1c(C)c(CO)cc(O)c1O
InChIInChI=1S/C9H12O4/c1-5-6(4-10)3-7(11)8(12)9(5)13-2/h3,10-12H,4H2,1-2H3
InChIKeyZIPVVUVBSSGSBC-UHFFFAOYSA-N
XLogP0.91
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.91
H-Bond Donors ≤ 53
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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Related Compounds

5-(hydroxymethyl)-4-methylbenzene-1,2,3-triol
CID 123599997
5-(hydroxymethyl)-3,4-dimethoxy-2-methylphenol
CID 102196644
(5-bromo-3,4-dimethoxy-2-methylphenyl)methanol
CID 84710424
(5-chloro-3,4-dimethoxy-2-methylphenyl)methanol
CID 84682296
6-(hydroxymethyl)-3-methoxy-2,4-dimethylphenol
CID 84768719
5-(hydroxymethyl)-4-[2,3,4-trihydroxy-6-(hydroxymethyl)phenyl]benzene-1,2,3-triol;methoxymethane
CID 23615757
4-(hydroxymethyl)-2,6-dimethoxybenzene-1,3-diol
CID 149144682
5-(hydroxymethyl)-2,3-dimethylbenzene-1,4-diol
CID 87355604
(4-chloro-2-methoxy-3,5-dimethylphenyl)methanol
CID 84669757
3,4-dibromo-5-[[2,4-dihydroxy-6-(hydroxymethyl)-3-methoxyphenyl]methyl]benzene-1,2-diol
CID 11293865
6-fluoro-3-(hydroxymethyl)-2-methoxyphenol
CID 117276907
3-fluoro-6-(hydroxymethyl)-2-methoxyphenol
CID 84654293

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-3-methoxy-4-methylbenzene-1,2-diol?
The IUPAC name of 5-(hydroxymethyl)-3-methoxy-4-methylbenzene-1,2-diol (CID 91826699) is 5-(hydroxymethyl)-3-methoxy-4-methylbenzene-1,2-diol.
What is the SMILES notation for 5-(hydroxymethyl)-3-methoxy-4-methylbenzene-1,2-diol?
The canonical SMILES for 5-(hydroxymethyl)-3-methoxy-4-methylbenzene-1,2-diol is COc1c(C)c(CO)cc(O)c1O.
What is the InChIKey of 5-(hydroxymethyl)-3-methoxy-4-methylbenzene-1,2-diol?
The InChIKey is ZIPVVUVBSSGSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-5-6(4-10)3-7(11)8(12)9(5)13-2/h3,10-12H,4H2,1-2H3.
What are the key properties of 5-(hydroxymethyl)-3-methoxy-4-methylbenzene-1,2-diol?
5-(hydroxymethyl)-3-methoxy-4-methylbenzene-1,2-diol has a molecular weight of 184.19 g/mol, XLogP of 0.91, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-3-methoxy-4-methylbenzene-1,2-diol is sourced from PubChem (CID 91826699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).