2-hydroxypropyl 2,4-dihydroxy-2-methyl-3-oxopentanoate

C9H16O6 — CID 87398123

IUPAC2-hydroxypropyl 2,4-dihydroxy-2-methyl-3-oxopentanoate
SMILESCC(O)COC(=O)C(C)(O)C(=O)C(C)O
InChIInChI=1S/C9H16O6/c1-5(10)4-15-8(13)9(3,14)7(12)6(2)11/h5-6,10-11,14H,4H2,1-3H3
InChIKeyBFERPPPOBDOYTJ-UHFFFAOYSA-N
MW220.22 g/mol
LogP-1.39
Rot. Bonds5

About 2-hydroxypropyl 2,4-dihydroxy-2-methyl-3-oxopentanoate

2-hydroxypropyl 2,4-dihydroxy-2-methyl-3-oxopentanoate (PubChem CID 87398123) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is 2-hydroxypropyl 2,4-dihydroxy-2-methyl-3-oxopentanoate.

Molecular Properties

Compound Name2-hydroxypropyl 2,4-dihydroxy-2-methyl-3-oxopentanoate
PubChem CID87398123
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name2-hydroxypropyl 2,4-dihydroxy-2-methyl-3-oxopentanoate
SMILESCC(O)COC(=O)C(C)(O)C(=O)C(C)O
InChIInChI=1S/C9H16O6/c1-5(10)4-15-8(13)9(3,14)7(12)6(2)11/h5-6,10-11,14H,4H2,1-3H3
InChIKeyBFERPPPOBDOYTJ-UHFFFAOYSA-N
XLogP-1.39
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-1.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-hydroxypropyl 2,4-dihydroxy-2-methyl-3-oxopentanoate 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 2-hydroxypropyl 2,4-dihydroxy-2-methyl-3-oxopentanoate?
The IUPAC name of 2-hydroxypropyl 2,4-dihydroxy-2-methyl-3-oxopentanoate (CID 87398123) is 2-hydroxypropyl 2,4-dihydroxy-2-methyl-3-oxopentanoate.
What is the SMILES notation for 2-hydroxypropyl 2,4-dihydroxy-2-methyl-3-oxopentanoate?
The canonical SMILES for 2-hydroxypropyl 2,4-dihydroxy-2-methyl-3-oxopentanoate is CC(O)COC(=O)C(C)(O)C(=O)C(C)O.
What is the InChIKey of 2-hydroxypropyl 2,4-dihydroxy-2-methyl-3-oxopentanoate?
The InChIKey is BFERPPPOBDOYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O6/c1-5(10)4-15-8(13)9(3,14)7(12)6(2)11/h5-6,10-11,14H,4H2,1-3H3.
What are the key properties of 2-hydroxypropyl 2,4-dihydroxy-2-methyl-3-oxopentanoate?
2-hydroxypropyl 2,4-dihydroxy-2-methyl-3-oxopentanoate has a molecular weight of 220.22 g/mol, XLogP of -1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl 2,4-dihydroxy-2-methyl-3-oxopentanoate is sourced from PubChem (CID 87398123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).