2-(2-hydroxypropyl)-3-methyl-2,3-dihydropyran-6-one

C9H14O3 — CID 130145201

IUPAC2-(2-hydroxypropyl)-3-methyl-2,3-dihydropyran-6-one
SMILESCC(O)CC1OC(=O)C=CC1C
InChIInChI=1S/C9H14O3/c1-6-3-4-9(11)12-8(6)5-7(2)10/h3-4,6-8,10H,5H2,1-2H3
InChIKeyQLGFYHJLTQPHNB-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.88
Rot. Bonds2

About 2-(2-hydroxypropyl)-3-methyl-2,3-dihydropyran-6-one

2-(2-hydroxypropyl)-3-methyl-2,3-dihydropyran-6-one (PubChem CID 130145201) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-(2-hydroxypropyl)-3-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-(2-hydroxypropyl)-3-methyl-2,3-dihydropyran-6-one
PubChem CID130145201
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2-(2-hydroxypropyl)-3-methyl-2,3-dihydropyran-6-one
SMILESCC(O)CC1OC(=O)C=CC1C
InChIInChI=1S/C9H14O3/c1-6-3-4-9(11)12-8(6)5-7(2)10/h3-4,6-8,10H,5H2,1-2H3
InChIKeyQLGFYHJLTQPHNB-UHFFFAOYSA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-hydroxypropyl)-3-methyl-2,3-dihydropyran-6-one 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-(2-hydroxypropyl)-3-methyl-2,3-dihydropyran-6-one?
The IUPAC name of 2-(2-hydroxypropyl)-3-methyl-2,3-dihydropyran-6-one (CID 130145201) is 2-(2-hydroxypropyl)-3-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-(2-hydroxypropyl)-3-methyl-2,3-dihydropyran-6-one?
The canonical SMILES for 2-(2-hydroxypropyl)-3-methyl-2,3-dihydropyran-6-one is CC(O)CC1OC(=O)C=CC1C.
What is the InChIKey of 2-(2-hydroxypropyl)-3-methyl-2,3-dihydropyran-6-one?
The InChIKey is QLGFYHJLTQPHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-6-3-4-9(11)12-8(6)5-7(2)10/h3-4,6-8,10H,5H2,1-2H3.
What are the key properties of 2-(2-hydroxypropyl)-3-methyl-2,3-dihydropyran-6-one?
2-(2-hydroxypropyl)-3-methyl-2,3-dihydropyran-6-one has a molecular weight of 170.21 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxypropyl)-3-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 130145201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).