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

C12H20O2 — CID 69345598

IUPAC3,4-dimethyl-6-pentyl-2H-pyran-5-one
SMILESCCCCCC1OCC(C)=C(C)C1=O
InChIInChI=1S/C12H20O2/c1-4-5-6-7-11-12(13)10(3)9(2)8-14-11/h11H,4-8H2,1-3H3
InChIKeyCBDBJVLFTUWJRC-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.87
Rot. Bonds4

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

3,4-dimethyl-6-pentyl-2H-pyran-5-one (PubChem CID 69345598) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3,4-dimethyl-6-pentyl-2H-pyran-5-one.

Molecular Properties

Compound Name3,4-dimethyl-6-pentyl-2H-pyran-5-one
PubChem CID69345598
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3,4-dimethyl-6-pentyl-2H-pyran-5-one
SMILESCCCCCC1OCC(C)=C(C)C1=O
InChIInChI=1S/C12H20O2/c1-4-5-6-7-11-12(13)10(3)9(2)8-14-11/h11H,4-8H2,1-3H3
InChIKeyCBDBJVLFTUWJRC-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-6-pentyl-2H-pyran-5-one?
The IUPAC name of 3,4-dimethyl-6-pentyl-2H-pyran-5-one (CID 69345598) is 3,4-dimethyl-6-pentyl-2H-pyran-5-one.
What is the SMILES notation for 3,4-dimethyl-6-pentyl-2H-pyran-5-one?
The canonical SMILES for 3,4-dimethyl-6-pentyl-2H-pyran-5-one is CCCCCC1OCC(C)=C(C)C1=O.
What is the InChIKey of 3,4-dimethyl-6-pentyl-2H-pyran-5-one?
The InChIKey is CBDBJVLFTUWJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-5-6-7-11-12(13)10(3)9(2)8-14-11/h11H,4-8H2,1-3H3.
What are the key properties of 3,4-dimethyl-6-pentyl-2H-pyran-5-one?
3,4-dimethyl-6-pentyl-2H-pyran-5-one has a molecular weight of 196.29 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-6-pentyl-2H-pyran-5-one is sourced from PubChem (CID 69345598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).