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

C7H10O2 — CID 14394611

IUPAC3,5-dimethyl-2,3-dihydropyran-4-one
SMILESCC1=COCC(C)C1=O
InChIInChI=1S/C7H10O2/c1-5-3-9-4-6(2)7(5)8/h3,6H,4H2,1-2H3
InChIKeyLXYQBTWDDNQNMX-UHFFFAOYSA-N
MW126.15 g/mol
LogP1.13
Rot. Bonds

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

3,5-dimethyl-2,3-dihydropyran-4-one (PubChem CID 14394611) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is 3,5-dimethyl-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name3,5-dimethyl-2,3-dihydropyran-4-one
PubChem CID14394611
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name3,5-dimethyl-2,3-dihydropyran-4-one
SMILESCC1=COCC(C)C1=O
InChIInChI=1S/C7H10O2/c1-5-3-9-4-6(2)7(5)8/h3,6H,4H2,1-2H3
InChIKeyLXYQBTWDDNQNMX-UHFFFAOYSA-N
XLogP1.13
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 ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2,3-dihydropyran-4-one?
The IUPAC name of 3,5-dimethyl-2,3-dihydropyran-4-one (CID 14394611) is 3,5-dimethyl-2,3-dihydropyran-4-one.
What is the SMILES notation for 3,5-dimethyl-2,3-dihydropyran-4-one?
The canonical SMILES for 3,5-dimethyl-2,3-dihydropyran-4-one is CC1=COCC(C)C1=O.
What is the InChIKey of 3,5-dimethyl-2,3-dihydropyran-4-one?
The InChIKey is LXYQBTWDDNQNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-5-3-9-4-6(2)7(5)8/h3,6H,4H2,1-2H3.
What are the key properties of 3,5-dimethyl-2,3-dihydropyran-4-one?
3,5-dimethyl-2,3-dihydropyran-4-one has a molecular weight of 126.15 g/mol, XLogP of 1.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2,3-dihydropyran-4-one is sourced from PubChem (CID 14394611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).