methyl 5-oxo-5-(2,4,6-trihydroxyphenyl)pentanoate

C12H14O6 — CID 96710201

IUPACmethyl 5-oxo-5-(2,4,6-trihydroxyphenyl)pentanoate
SMILESCOC(=O)CCCC(=O)c1c(O)cc(O)cc1O
InChIInChI=1S/C12H14O6/c1-18-11(17)4-2-3-8(14)12-9(15)5-7(13)6-10(12)16/h5-6,13,15-16H,2-4H2,1H3
InChIKeyIYICUZXASRHWSZ-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.33
Rot. Bonds5

About methyl 5-oxo-5-(2,4,6-trihydroxyphenyl)pentanoate

methyl 5-oxo-5-(2,4,6-trihydroxyphenyl)pentanoate (PubChem CID 96710201) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is methyl 5-oxo-5-(2,4,6-trihydroxyphenyl)pentanoate.

Molecular Properties

Compound Namemethyl 5-oxo-5-(2,4,6-trihydroxyphenyl)pentanoate
PubChem CID96710201
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Namemethyl 5-oxo-5-(2,4,6-trihydroxyphenyl)pentanoate
SMILESCOC(=O)CCCC(=O)c1c(O)cc(O)cc1O
InChIInChI=1S/C12H14O6/c1-18-11(17)4-2-3-8(14)12-9(15)5-7(13)6-10(12)16/h5-6,13,15-16H,2-4H2,1H3
InChIKeyIYICUZXASRHWSZ-UHFFFAOYSA-N
XLogP1.33
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 5-oxo-5-(2,4,6-trihydroxyphenyl)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-oxo-4-(2,4,6-trihydroxyphenyl)butanoate
CID 96710199
1-(2,4,6-trihydroxyphenyl)hexadecan-1-one
CID 23426751
methyl 5-oxo-5-(2,4,6-trimethoxyphenyl)pentanoate
CID 69082969
methyl 5-(4-bromo-2,6-dimethylphenyl)-5-oxopentanoate
CID 146011138
1-(2,6-dihydroxy-4-methoxyphenyl)pentan-1-one
CID 71367224
dimethyl pentanedioate;hydrochloride
CID 175168861
methyl 5-oxo-5-(2,4,5-trichlorophenyl)pentanoate
CID 82550932
methyl 5-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-5-oxopentanoate
CID 82550425
bis(3,5-dihydroxyphenyl) pentanedioate
CID 54168599
11-(2-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)undecan-1-one
CID 11234557
pentyl 2-(3,5-dihydroxy-2-nonanoylphenyl)acetate
CID 67448541
dimethyl hexanedioate;λ2-stannane
CID 173290075

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-5-(2,4,6-trihydroxyphenyl)pentanoate?
The IUPAC name of methyl 5-oxo-5-(2,4,6-trihydroxyphenyl)pentanoate (CID 96710201) is methyl 5-oxo-5-(2,4,6-trihydroxyphenyl)pentanoate.
What is the SMILES notation for methyl 5-oxo-5-(2,4,6-trihydroxyphenyl)pentanoate?
The canonical SMILES for methyl 5-oxo-5-(2,4,6-trihydroxyphenyl)pentanoate is COC(=O)CCCC(=O)c1c(O)cc(O)cc1O.
What is the InChIKey of methyl 5-oxo-5-(2,4,6-trihydroxyphenyl)pentanoate?
The InChIKey is IYICUZXASRHWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c1-18-11(17)4-2-3-8(14)12-9(15)5-7(13)6-10(12)16/h5-6,13,15-16H,2-4H2,1H3.
What are the key properties of methyl 5-oxo-5-(2,4,6-trihydroxyphenyl)pentanoate?
methyl 5-oxo-5-(2,4,6-trihydroxyphenyl)pentanoate has a molecular weight of 254.24 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-5-(2,4,6-trihydroxyphenyl)pentanoate is sourced from PubChem (CID 96710201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).