benzyl 2-(3,4-dihydroxyphenyl)acetate

C15H14O4 — CID 155541666

IUPACbenzyl 2-(3,4-dihydroxyphenyl)acetate
SMILESO=C(Cc1ccc(O)c(O)c1)OCc1ccccc1
InChIInChI=1S/C15H14O4/c16-13-7-6-12(8-14(13)17)9-15(18)19-10-11-4-2-1-3-5-11/h1-8,16-17H,9-10H2
InChIKeyVQBTYYRQOWLFFH-UHFFFAOYSA-N
MW258.27 g/mol
LogP2.38
Rot. Bonds4

About benzyl 2-(3,4-dihydroxyphenyl)acetate

benzyl 2-(3,4-dihydroxyphenyl)acetate (PubChem CID 155541666) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is benzyl 2-(3,4-dihydroxyphenyl)acetate.

Molecular Properties

Compound Namebenzyl 2-(3,4-dihydroxyphenyl)acetate
PubChem CID155541666
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Namebenzyl 2-(3,4-dihydroxyphenyl)acetate
SMILESO=C(Cc1ccc(O)c(O)c1)OCc1ccccc1
InChIInChI=1S/C15H14O4/c16-13-7-6-12(8-14(13)17)9-15(18)19-10-11-4-2-1-3-5-11/h1-8,16-17H,9-10H2
InChIKeyVQBTYYRQOWLFFH-UHFFFAOYSA-N
XLogP2.38
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.38
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

2-phenylethyl 2-(3,4-dihydroxyphenyl)acetate
CID 138558195
[4-(1,3-benzoxazol-2-yl)phenyl]methyl 2-(3,4-dihydroxyphenyl)acetate
CID 127045111
benzyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]acetate
CID 54038783
(4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate
CID 141285444
benzyl 2-(4-acetylphenyl)acetate
CID 121231799
benzyl 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetate
CID 18792286
(4-ethenylphenyl)methyl 2-phenylacetate
CID 164760837
methyl 2-methyl-4-(2-oxo-2-phenylmethoxyethyl)benzoate
CID 175494414
2-(3,4-dihydroxyphenyl)acetic acid
CID 547
benzyl 2-(5-methylfuran-3-yl)acetate
CID 134443184
benzyl 2-aminoacetate
CID 122130027
benzyl 2-[4-[[dimethyl-[4-(2-oxo-2-phenylmethoxyethyl)phenyl]silyl]oxy-dimethylsilyl]phenyl]acetate
CID 140798878

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3,4-dihydroxyphenyl)acetate?
The IUPAC name of benzyl 2-(3,4-dihydroxyphenyl)acetate (CID 155541666) is benzyl 2-(3,4-dihydroxyphenyl)acetate.
What is the SMILES notation for benzyl 2-(3,4-dihydroxyphenyl)acetate?
The canonical SMILES for benzyl 2-(3,4-dihydroxyphenyl)acetate is O=C(Cc1ccc(O)c(O)c1)OCc1ccccc1.
What is the InChIKey of benzyl 2-(3,4-dihydroxyphenyl)acetate?
The InChIKey is VQBTYYRQOWLFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4/c16-13-7-6-12(8-14(13)17)9-15(18)19-10-11-4-2-1-3-5-11/h1-8,16-17H,9-10H2.
What are the key properties of benzyl 2-(3,4-dihydroxyphenyl)acetate?
benzyl 2-(3,4-dihydroxyphenyl)acetate has a molecular weight of 258.27 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(3,4-dihydroxyphenyl)acetate is sourced from PubChem (CID 155541666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).