(3,4-dihydroxyphenyl) 3-methylbenzoate

C14H12O4 — CID 139941776

IUPAC(3,4-dihydroxyphenyl) 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(O)c(O)c2)c1
InChIInChI=1S/C14H12O4/c1-9-3-2-4-10(7-9)14(17)18-11-5-6-12(15)13(16)8-11/h2-8,15-16H,1H3
InChIKeyHOJHMBOVPBIWPC-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.63
Rot. Bonds2

About (3,4-dihydroxyphenyl) 3-methylbenzoate

(3,4-dihydroxyphenyl) 3-methylbenzoate (PubChem CID 139941776) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is (3,4-dihydroxyphenyl) 3-methylbenzoate.

Molecular Properties

Compound Name(3,4-dihydroxyphenyl) 3-methylbenzoate
PubChem CID139941776
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name(3,4-dihydroxyphenyl) 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(O)c(O)c2)c1
InChIInChI=1S/C14H12O4/c1-9-3-2-4-10(7-9)14(17)18-11-5-6-12(15)13(16)8-11/h2-8,15-16H,1H3
InChIKeyHOJHMBOVPBIWPC-UHFFFAOYSA-N
XLogP2.63
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.63
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-acetylphenyl) 3-methylbenzoate
CID 795319
[3-(3,4-dihydroxybenzoyl)oxyphenyl] 3,4-dihydroxybenzoate
CID 59350341
[4-acetyl-3-(3-methylbenzoyl)oxyphenyl] 3-methylbenzoate
CID 52916414
5,6,7,8-tetrahydronaphthalen-2-yl 3-methylbenzoate
CID 110493634
[3-[[3-(3-methylbenzoyl)oxyphenyl]methyl]phenyl] 3-methylbenzoate
CID 54351534
bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate
CID 3126003
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] 3-methylbenzoate
CID 21337971
(4-methanehydrazonoylphenyl) 3-methylbenzoate
CID 168530479
(3-methylbenzoyl) 3-methylbenzenecarboperoxoate;1,2-xylene
CID 175518678
[3-(propanoylamino)phenyl] 3-methylbenzoate
CID 17073233
[4-[9-[4-(3-methylbenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-methylbenzoate
CID 3091653
(3,4-dimethylphenyl)-(3-methylphenyl)methanone;(3,4-dimethylphenyl)-(4-methylphenyl)methanone;methane;(4-methylphenyl) 3,4-dimethylbenzoate;1,2,4-trimethylbenzene
CID 157093755

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxyphenyl) 3-methylbenzoate?
The IUPAC name of (3,4-dihydroxyphenyl) 3-methylbenzoate (CID 139941776) is (3,4-dihydroxyphenyl) 3-methylbenzoate.
What is the SMILES notation for (3,4-dihydroxyphenyl) 3-methylbenzoate?
The canonical SMILES for (3,4-dihydroxyphenyl) 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccc(O)c(O)c2)c1.
What is the InChIKey of (3,4-dihydroxyphenyl) 3-methylbenzoate?
The InChIKey is HOJHMBOVPBIWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4/c1-9-3-2-4-10(7-9)14(17)18-11-5-6-12(15)13(16)8-11/h2-8,15-16H,1H3.
What are the key properties of (3,4-dihydroxyphenyl) 3-methylbenzoate?
(3,4-dihydroxyphenyl) 3-methylbenzoate has a molecular weight of 244.25 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxyphenyl) 3-methylbenzoate is sourced from PubChem (CID 139941776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).