(4-hydroxy-2-oxopentyl) 2,4-dihydroxy-6-methylbenzoate

C13H16O6 — CID 72978900

IUPAC(4-hydroxy-2-oxopentyl) 2,4-dihydroxy-6-methylbenzoate
SMILESCc1cc(O)cc(O)c1C(=O)OCC(=O)CC(C)O
InChIInChI=1S/C13H16O6/c1-7-3-9(15)5-11(17)12(7)13(18)19-6-10(16)4-8(2)14/h3,5,8,14-15,17H,4,6H2,1-2H3
InChIKeyXPROBYNUZWGFGY-UHFFFAOYSA-N
MW268.26 g/mol
LogP0.90
Rot. Bonds5

About (4-hydroxy-2-oxopentyl) 2,4-dihydroxy-6-methylbenzoate

(4-hydroxy-2-oxopentyl) 2,4-dihydroxy-6-methylbenzoate (PubChem CID 72978900) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is (4-hydroxy-2-oxopentyl) 2,4-dihydroxy-6-methylbenzoate.

Molecular Properties

Compound Name(4-hydroxy-2-oxopentyl) 2,4-dihydroxy-6-methylbenzoate
PubChem CID72978900
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name(4-hydroxy-2-oxopentyl) 2,4-dihydroxy-6-methylbenzoate
SMILESCc1cc(O)cc(O)c1C(=O)OCC(=O)CC(C)O
InChIInChI=1S/C13H16O6/c1-7-3-9(15)5-11(17)12(7)13(18)19-6-10(16)4-8(2)14/h3,5,8,14-15,17H,4,6H2,1-2H3
InChIKeyXPROBYNUZWGFGY-UHFFFAOYSA-N
XLogP0.90
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4-hydroxy-2-oxopentyl) 2,4-dihydroxy-6-methylbenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-2-oxopentyl) 2,4-dihydroxy-6-methylbenzoate?
The IUPAC name of (4-hydroxy-2-oxopentyl) 2,4-dihydroxy-6-methylbenzoate (CID 72978900) is (4-hydroxy-2-oxopentyl) 2,4-dihydroxy-6-methylbenzoate.
What is the SMILES notation for (4-hydroxy-2-oxopentyl) 2,4-dihydroxy-6-methylbenzoate?
The canonical SMILES for (4-hydroxy-2-oxopentyl) 2,4-dihydroxy-6-methylbenzoate is Cc1cc(O)cc(O)c1C(=O)OCC(=O)CC(C)O.
What is the InChIKey of (4-hydroxy-2-oxopentyl) 2,4-dihydroxy-6-methylbenzoate?
The InChIKey is XPROBYNUZWGFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6/c1-7-3-9(15)5-11(17)12(7)13(18)19-6-10(16)4-8(2)14/h3,5,8,14-15,17H,4,6H2,1-2H3.
What are the key properties of (4-hydroxy-2-oxopentyl) 2,4-dihydroxy-6-methylbenzoate?
(4-hydroxy-2-oxopentyl) 2,4-dihydroxy-6-methylbenzoate has a molecular weight of 268.26 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-2-oxopentyl) 2,4-dihydroxy-6-methylbenzoate is sourced from PubChem (CID 72978900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).