2-decyl-2,4-dimethyl-3H-pyran-6-one

C17H30O2 — CID 100943792

IUPAC2-decyl-2,4-dimethyl-3H-pyran-6-one
SMILESCCCCCCCCCCC1(C)CC(C)=CC(=O)O1
InChIInChI=1S/C17H30O2/c1-4-5-6-7-8-9-10-11-12-17(3)14-15(2)13-16(18)19-17/h13H,4-12,14H2,1-3H3
InChIKeyXKNYJNDFEPCQJG-UHFFFAOYSA-N
MW266.42 g/mol
LogP5.17
Rot. Bonds9

About 2-decyl-2,4-dimethyl-3H-pyran-6-one

2-decyl-2,4-dimethyl-3H-pyran-6-one (PubChem CID 100943792) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is 2-decyl-2,4-dimethyl-3H-pyran-6-one.

Molecular Properties

Compound Name2-decyl-2,4-dimethyl-3H-pyran-6-one
PubChem CID100943792
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name2-decyl-2,4-dimethyl-3H-pyran-6-one
SMILESCCCCCCCCCCC1(C)CC(C)=CC(=O)O1
InChIInChI=1S/C17H30O2/c1-4-5-6-7-8-9-10-11-12-17(3)14-15(2)13-16(18)19-17/h13H,4-12,14H2,1-3H3
InChIKeyXKNYJNDFEPCQJG-UHFFFAOYSA-N
XLogP5.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.42
LogP ≤ 55.17
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 2-decyl-2,4-dimethyl-3H-pyran-6-one?
The IUPAC name of 2-decyl-2,4-dimethyl-3H-pyran-6-one (CID 100943792) is 2-decyl-2,4-dimethyl-3H-pyran-6-one.
What is the SMILES notation for 2-decyl-2,4-dimethyl-3H-pyran-6-one?
The canonical SMILES for 2-decyl-2,4-dimethyl-3H-pyran-6-one is CCCCCCCCCCC1(C)CC(C)=CC(=O)O1.
What is the InChIKey of 2-decyl-2,4-dimethyl-3H-pyran-6-one?
The InChIKey is XKNYJNDFEPCQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2/c1-4-5-6-7-8-9-10-11-12-17(3)14-15(2)13-16(18)19-17/h13H,4-12,14H2,1-3H3.
What are the key properties of 2-decyl-2,4-dimethyl-3H-pyran-6-one?
2-decyl-2,4-dimethyl-3H-pyran-6-one has a molecular weight of 266.42 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-2,4-dimethyl-3H-pyran-6-one is sourced from PubChem (CID 100943792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).