2-(3,4,5-trihydroxyphenyl)propyl 2-methylprop-2-enoate

C13H16O5 — CID 172597336

IUPAC2-(3,4,5-trihydroxyphenyl)propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C13H16O5/c1-7(2)13(17)18-6-8(3)9-4-10(14)12(16)11(15)5-9/h4-5,8,14-16H,1,6H2,2-3H3
InChIKeyOLPVFHDRUKLJKN-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.03
Rot. Bonds4

About 2-(3,4,5-trihydroxyphenyl)propyl 2-methylprop-2-enoate

2-(3,4,5-trihydroxyphenyl)propyl 2-methylprop-2-enoate (PubChem CID 172597336) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-(3,4,5-trihydroxyphenyl)propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(3,4,5-trihydroxyphenyl)propyl 2-methylprop-2-enoate
PubChem CID172597336
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name2-(3,4,5-trihydroxyphenyl)propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C13H16O5/c1-7(2)13(17)18-6-8(3)9-4-10(14)12(16)11(15)5-9/h4-5,8,14-16H,1,6H2,2-3H3
InChIKeyOLPVFHDRUKLJKN-UHFFFAOYSA-N
XLogP2.03
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,3,4,5,6-pentafluorophenyl)propyl 2-methylprop-2-enoate
CID 88744529
2-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 166789153
[2,7,9-trimethyl-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 175542458
10-(3,4,5-trihydroxyphenyl)decyl 2-methylprop-2-enoate
CID 177344521
2,3-dimethylbutyl 2-methylprop-2-enoate
CID 18361655
2-[10-fluoro-7-(2-methylprop-2-enoyloxy)phenanthren-2-yl]propyl 2-methylprop-2-enoate
CID 161439354
zinc bis(2-methyl-3-(2-methylprop-2-enoyloxy)propanoate)
CID 160963047
[12-methyl-2-(8-methylnonyl)tridecyl] 2-methylprop-2-enoate
CID 140900809
2,3-dihydroxybutyl 2-methylprop-2-enoate
CID 22149440
2-hydroxypropyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 87196210
ethane;2-methanidylpropyl 2-methylprop-2-enoate;tungsten(2+)
CID 20605307
[3-hydroxy-2-methyl-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428941

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trihydroxyphenyl)propyl 2-methylprop-2-enoate?
The IUPAC name of 2-(3,4,5-trihydroxyphenyl)propyl 2-methylprop-2-enoate (CID 172597336) is 2-(3,4,5-trihydroxyphenyl)propyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(3,4,5-trihydroxyphenyl)propyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(3,4,5-trihydroxyphenyl)propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 2-(3,4,5-trihydroxyphenyl)propyl 2-methylprop-2-enoate?
The InChIKey is OLPVFHDRUKLJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-7(2)13(17)18-6-8(3)9-4-10(14)12(16)11(15)5-9/h4-5,8,14-16H,1,6H2,2-3H3.
What are the key properties of 2-(3,4,5-trihydroxyphenyl)propyl 2-methylprop-2-enoate?
2-(3,4,5-trihydroxyphenyl)propyl 2-methylprop-2-enoate has a molecular weight of 252.27 g/mol, XLogP of 2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trihydroxyphenyl)propyl 2-methylprop-2-enoate is sourced from PubChem (CID 172597336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).