methyl 3-(3,4-dihydroxy-2-methylphenyl)-2-methylbenzoate

C16H16O4 — CID 59544403

IUPACmethyl 3-(3,4-dihydroxy-2-methylphenyl)-2-methylbenzoate
SMILESCOC(=O)c1cccc(-c2ccc(O)c(O)c2C)c1C
InChIInChI=1S/C16H16O4/c1-9-11(5-4-6-13(9)16(19)20-3)12-7-8-14(17)15(18)10(12)2/h4-8,17-18H,1-3H3
InChIKeyHTVUSSZDNLCVOA-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.17
Rot. Bonds2

About methyl 3-(3,4-dihydroxy-2-methylphenyl)-2-methylbenzoate

methyl 3-(3,4-dihydroxy-2-methylphenyl)-2-methylbenzoate (PubChem CID 59544403) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl 3-(3,4-dihydroxy-2-methylphenyl)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dihydroxy-2-methylphenyl)-2-methylbenzoate
PubChem CID59544403
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Namemethyl 3-(3,4-dihydroxy-2-methylphenyl)-2-methylbenzoate
SMILESCOC(=O)c1cccc(-c2ccc(O)c(O)c2C)c1C
InChIInChI=1S/C16H16O4/c1-9-11(5-4-6-13(9)16(19)20-3)12-7-8-14(17)15(18)10(12)2/h4-8,17-18H,1-3H3
InChIKeyHTVUSSZDNLCVOA-UHFFFAOYSA-N
XLogP3.17
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.17
H-Bond Donors ≤ 52
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

3-(3-methoxycarbonyl-2-methylphenyl)-2-methylbenzoic acid
CID 175198121
methyl 3-methoxy-2-methylbenzoate
CID 12527049
methyl 3-amino-4-hydroxy-2-methylbenzoate
CID 84768345
methyl 4-(3-hydroxy-2-methylphenyl)-3-methylbenzoate
CID 22606889
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
methyl 3-hydroxy-2,4-dimethylbenzoate
CID 118991641
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844
sodium;hydride;methyl 2-hydroxybenzoate
CID 173007756
3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
methyl 2-hydroxybenzoate;urea
CID 174888687
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dihydroxy-2-methylphenyl)-2-methylbenzoate?
The IUPAC name of methyl 3-(3,4-dihydroxy-2-methylphenyl)-2-methylbenzoate (CID 59544403) is methyl 3-(3,4-dihydroxy-2-methylphenyl)-2-methylbenzoate.
What is the SMILES notation for methyl 3-(3,4-dihydroxy-2-methylphenyl)-2-methylbenzoate?
The canonical SMILES for methyl 3-(3,4-dihydroxy-2-methylphenyl)-2-methylbenzoate is COC(=O)c1cccc(-c2ccc(O)c(O)c2C)c1C.
What is the InChIKey of methyl 3-(3,4-dihydroxy-2-methylphenyl)-2-methylbenzoate?
The InChIKey is HTVUSSZDNLCVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-9-11(5-4-6-13(9)16(19)20-3)12-7-8-14(17)15(18)10(12)2/h4-8,17-18H,1-3H3.
What are the key properties of methyl 3-(3,4-dihydroxy-2-methylphenyl)-2-methylbenzoate?
methyl 3-(3,4-dihydroxy-2-methylphenyl)-2-methylbenzoate has a molecular weight of 272.30 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dihydroxy-2-methylphenyl)-2-methylbenzoate is sourced from PubChem (CID 59544403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).