3,4-dimethyl-2,5-dihydropyran-6-one

C7H10O2 — CID 11423594

IUPAC3,4-dimethyl-2,5-dihydropyran-6-one
SMILESCC1=C(C)CC(=O)OC1
InChIInChI=1S/C7H10O2/c1-5-3-7(8)9-4-6(5)2/h3-4H2,1-2H3
InChIKeyPMVOIRLCAPREJT-UHFFFAOYSA-N
MW126.15 g/mol
LogP1.27
Rot. Bonds

About 3,4-dimethyl-2,5-dihydropyran-6-one

3,4-dimethyl-2,5-dihydropyran-6-one (PubChem CID 11423594) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is 3,4-dimethyl-2,5-dihydropyran-6-one.

Molecular Properties

Compound Name3,4-dimethyl-2,5-dihydropyran-6-one
PubChem CID11423594
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name3,4-dimethyl-2,5-dihydropyran-6-one
SMILESCC1=C(C)CC(=O)OC1
InChIInChI=1S/C7H10O2/c1-5-3-7(8)9-4-6(5)2/h3-4H2,1-2H3
InChIKeyPMVOIRLCAPREJT-UHFFFAOYSA-N
XLogP1.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3,4-dimethyl-2,5-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 3,4-dimethyl-2,5-dihydropyran-6-one?
The IUPAC name of 3,4-dimethyl-2,5-dihydropyran-6-one (CID 11423594) is 3,4-dimethyl-2,5-dihydropyran-6-one.
What is the SMILES notation for 3,4-dimethyl-2,5-dihydropyran-6-one?
The canonical SMILES for 3,4-dimethyl-2,5-dihydropyran-6-one is CC1=C(C)CC(=O)OC1.
What is the InChIKey of 3,4-dimethyl-2,5-dihydropyran-6-one?
The InChIKey is PMVOIRLCAPREJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-5-3-7(8)9-4-6(5)2/h3-4H2,1-2H3.
What are the key properties of 3,4-dimethyl-2,5-dihydropyran-6-one?
3,4-dimethyl-2,5-dihydropyran-6-one has a molecular weight of 126.15 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2,5-dihydropyran-6-one is sourced from PubChem (CID 11423594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).