2-methyl-1-(3,4,5-trihydroxyphenyl)pentan-1-one

C12H16O4 — CID 166714506

IUPAC2-methyl-1-(3,4,5-trihydroxyphenyl)pentan-1-one
SMILESCCCC(C)C(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C12H16O4/c1-3-4-7(2)11(15)8-5-9(13)12(16)10(14)6-8/h5-7,13-14,16H,3-4H2,1-2H3
InChIKeyGEBKWMBWCYTCIG-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.42
Rot. Bonds4

About 2-methyl-1-(3,4,5-trihydroxyphenyl)pentan-1-one

2-methyl-1-(3,4,5-trihydroxyphenyl)pentan-1-one (PubChem CID 166714506) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-methyl-1-(3,4,5-trihydroxyphenyl)pentan-1-one.

Molecular Properties

Compound Name2-methyl-1-(3,4,5-trihydroxyphenyl)pentan-1-one
PubChem CID166714506
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2-methyl-1-(3,4,5-trihydroxyphenyl)pentan-1-one
SMILESCCCC(C)C(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C12H16O4/c1-3-4-7(2)11(15)8-5-9(13)12(16)10(14)6-8/h5-7,13-14,16H,3-4H2,1-2H3
InChIKeyGEBKWMBWCYTCIG-UHFFFAOYSA-N
XLogP2.42
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.42
H-Bond Donors ≤ 53
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-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one
CID 162169030
1-(4-chloro-3-fluorophenyl)-2-methylpentan-1-one
CID 107996960
1-(5-iodothiophen-3-yl)-2-methylpentan-1-one
CID 107891258
1-(4-tert-butylphenyl)-2-methylpentan-1-one
CID 43160032
2-methyl-1-(2,4,6-trifluorophenyl)pentan-1-one
CID 43160551
2-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-1-one
CID 91327387
2-methyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one
CID 43160270
1-(3-chloro-4-iodophenyl)-2-methylpentan-1-one
CID 107891422
1-(6-bromonaphthalen-2-yl)-2-methylpentan-1-one
CID 107891303
2-methyl-1-[4-(trifluoromethyl)phenyl]pentan-1-one
CID 91801769
1-(2,3-dihydro-1H-isoindol-5-yl)-2-methylpentan-1-one
CID 107890429
1-(2-fluoro-4-methylphenyl)-2-methylpentan-1-one
CID 107891346

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3,4,5-trihydroxyphenyl)pentan-1-one?
The IUPAC name of 2-methyl-1-(3,4,5-trihydroxyphenyl)pentan-1-one (CID 166714506) is 2-methyl-1-(3,4,5-trihydroxyphenyl)pentan-1-one.
What is the SMILES notation for 2-methyl-1-(3,4,5-trihydroxyphenyl)pentan-1-one?
The canonical SMILES for 2-methyl-1-(3,4,5-trihydroxyphenyl)pentan-1-one is CCCC(C)C(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 2-methyl-1-(3,4,5-trihydroxyphenyl)pentan-1-one?
The InChIKey is GEBKWMBWCYTCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-4-7(2)11(15)8-5-9(13)12(16)10(14)6-8/h5-7,13-14,16H,3-4H2,1-2H3.
What are the key properties of 2-methyl-1-(3,4,5-trihydroxyphenyl)pentan-1-one?
2-methyl-1-(3,4,5-trihydroxyphenyl)pentan-1-one has a molecular weight of 224.26 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3,4,5-trihydroxyphenyl)pentan-1-one is sourced from PubChem (CID 166714506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).