4-[(3-methylphenoxy)methyl]benzene-1,2-diol

C14H14O3 — CID 117220373

IUPAC4-[(3-methylphenoxy)methyl]benzene-1,2-diol
SMILESCc1cccc(OCc2ccc(O)c(O)c2)c1
InChIInChI=1S/C14H14O3/c1-10-3-2-4-12(7-10)17-9-11-5-6-13(15)14(16)8-11/h2-8,15-16H,9H2,1H3
InChIKeyGCUJISFOKCCAKO-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.99
Rot. Bonds3

About 4-[(3-methylphenoxy)methyl]benzene-1,2-diol

4-[(3-methylphenoxy)methyl]benzene-1,2-diol (PubChem CID 117220373) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is 4-[(3-methylphenoxy)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(3-methylphenoxy)methyl]benzene-1,2-diol
PubChem CID117220373
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name4-[(3-methylphenoxy)methyl]benzene-1,2-diol
SMILESCc1cccc(OCc2ccc(O)c(O)c2)c1
InChIInChI=1S/C14H14O3/c1-10-3-2-4-12(7-10)17-9-11-5-6-13(15)14(16)8-11/h2-8,15-16H,9H2,1H3
InChIKeyGCUJISFOKCCAKO-UHFFFAOYSA-N
XLogP2.99
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-methyl-5-[(3-methylphenoxy)methyl]phenol
CID 117221818
4-[(3-fluorophenoxy)methyl]benzene-1,2-diol
CID 117220383
3-[(3-methylphenyl)methoxy]phenol
CID 39243397
1,3-dimethyl-5-[(3-methylphenoxy)methyl]benzene
CID 60644540
4-[(3-methylphenoxy)methyl]aniline
CID 16789694
1-iodo-4-[(3-methylphenoxy)methyl]benzene
CID 65490135
2-bromo-1-methyl-4-[(3-methylphenoxy)methyl]benzene
CID 117221819
5-methyl-2-[(3-methylphenoxy)methyl]phenol
CID 117221129
5-[(3-bromophenoxy)methyl]-2-methylphenol
CID 117221825
N-methyl-1-[3-[(3-methylphenoxy)methyl]phenyl]methanamine
CID 55077028
pentafluoro-[4-[(3-methylphenoxy)methyl]phenyl]-λ6-sulfane
CID 177287975
2-fluoro-1-methoxy-4-[(3-methylphenoxy)methyl]benzene
CID 60627922

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylphenoxy)methyl]benzene-1,2-diol?
The IUPAC name of 4-[(3-methylphenoxy)methyl]benzene-1,2-diol (CID 117220373) is 4-[(3-methylphenoxy)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(3-methylphenoxy)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(3-methylphenoxy)methyl]benzene-1,2-diol is Cc1cccc(OCc2ccc(O)c(O)c2)c1.
What is the InChIKey of 4-[(3-methylphenoxy)methyl]benzene-1,2-diol?
The InChIKey is GCUJISFOKCCAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c1-10-3-2-4-12(7-10)17-9-11-5-6-13(15)14(16)8-11/h2-8,15-16H,9H2,1H3.
What are the key properties of 4-[(3-methylphenoxy)methyl]benzene-1,2-diol?
4-[(3-methylphenoxy)methyl]benzene-1,2-diol has a molecular weight of 230.26 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylphenoxy)methyl]benzene-1,2-diol is sourced from PubChem (CID 117220373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).