6-butyl-3,4-dimethyl-2H-pyran-5-one

C11H18O2 — CID 69346729

IUPAC6-butyl-3,4-dimethyl-2H-pyran-5-one
SMILESCCCCC1OCC(C)=C(C)C1=O
InChIInChI=1S/C11H18O2/c1-4-5-6-10-11(12)9(3)8(2)7-13-10/h10H,4-7H2,1-3H3
InChIKeyVNVAIZWCPVNSEI-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.48
Rot. Bonds3

About 6-butyl-3,4-dimethyl-2H-pyran-5-one

6-butyl-3,4-dimethyl-2H-pyran-5-one (PubChem CID 69346729) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 6-butyl-3,4-dimethyl-2H-pyran-5-one.

Molecular Properties

Compound Name6-butyl-3,4-dimethyl-2H-pyran-5-one
PubChem CID69346729
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name6-butyl-3,4-dimethyl-2H-pyran-5-one
SMILESCCCCC1OCC(C)=C(C)C1=O
InChIInChI=1S/C11H18O2/c1-4-5-6-10-11(12)9(3)8(2)7-13-10/h10H,4-7H2,1-3H3
InChIKeyVNVAIZWCPVNSEI-UHFFFAOYSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-3,4-dimethyl-2H-pyran-5-one?
The IUPAC name of 6-butyl-3,4-dimethyl-2H-pyran-5-one (CID 69346729) is 6-butyl-3,4-dimethyl-2H-pyran-5-one.
What is the SMILES notation for 6-butyl-3,4-dimethyl-2H-pyran-5-one?
The canonical SMILES for 6-butyl-3,4-dimethyl-2H-pyran-5-one is CCCCC1OCC(C)=C(C)C1=O.
What is the InChIKey of 6-butyl-3,4-dimethyl-2H-pyran-5-one?
The InChIKey is VNVAIZWCPVNSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-5-6-10-11(12)9(3)8(2)7-13-10/h10H,4-7H2,1-3H3.
What are the key properties of 6-butyl-3,4-dimethyl-2H-pyran-5-one?
6-butyl-3,4-dimethyl-2H-pyran-5-one has a molecular weight of 182.26 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3,4-dimethyl-2H-pyran-5-one is sourced from PubChem (CID 69346729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).