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

C8H12O2 — CID 21286956

IUPAC2,3,5-trimethyl-2,3-dihydropyran-4-one
SMILESCC1=COC(C)C(C)C1=O
InChIInChI=1S/C8H12O2/c1-5-4-10-7(3)6(2)8(5)9/h4,6-7H,1-3H3
InChIKeyUIFJGMGRKBEFOU-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.51
Rot. Bonds

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

2,3,5-trimethyl-2,3-dihydropyran-4-one (PubChem CID 21286956) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 2,3,5-trimethyl-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name2,3,5-trimethyl-2,3-dihydropyran-4-one
PubChem CID21286956
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name2,3,5-trimethyl-2,3-dihydropyran-4-one
SMILESCC1=COC(C)C(C)C1=O
InChIInChI=1S/C8H12O2/c1-5-4-10-7(3)6(2)8(5)9/h4,6-7H,1-3H3
InChIKeyUIFJGMGRKBEFOU-UHFFFAOYSA-N
XLogP1.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-2,3-dihydropyran-4-one?
The IUPAC name of 2,3,5-trimethyl-2,3-dihydropyran-4-one (CID 21286956) is 2,3,5-trimethyl-2,3-dihydropyran-4-one.
What is the SMILES notation for 2,3,5-trimethyl-2,3-dihydropyran-4-one?
The canonical SMILES for 2,3,5-trimethyl-2,3-dihydropyran-4-one is CC1=COC(C)C(C)C1=O.
What is the InChIKey of 2,3,5-trimethyl-2,3-dihydropyran-4-one?
The InChIKey is UIFJGMGRKBEFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-5-4-10-7(3)6(2)8(5)9/h4,6-7H,1-3H3.
What are the key properties of 2,3,5-trimethyl-2,3-dihydropyran-4-one?
2,3,5-trimethyl-2,3-dihydropyran-4-one has a molecular weight of 140.18 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-2,3-dihydropyran-4-one is sourced from PubChem (CID 21286956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).