2,6-dimethyloxan-3-one;2,6-dimethyl-2H-pyran-5-one

C14H22O4 — CID 159739741

IUPAC2,6-dimethyloxan-3-one;2,6-dimethyl-2H-pyran-5-one
SMILESCC1C=CC(=O)C(C)O1.CC1CCC(=O)C(C)O1
InChIInChI=1S/C7H12O2.C7H10O2/c2*1-5-3-4-7(8)6(2)9-5/h5-6H,3-4H2,1-2H3;3-6H,1-2H3
InChIKeyNCHLGXUORAUYSA-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.06
Rot. Bonds

About 2,6-dimethyloxan-3-one;2,6-dimethyl-2H-pyran-5-one

2,6-dimethyloxan-3-one;2,6-dimethyl-2H-pyran-5-one (PubChem CID 159739741) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2,6-dimethyloxan-3-one;2,6-dimethyl-2H-pyran-5-one.

Molecular Properties

Compound Name2,6-dimethyloxan-3-one;2,6-dimethyl-2H-pyran-5-one
PubChem CID159739741
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name2,6-dimethyloxan-3-one;2,6-dimethyl-2H-pyran-5-one
SMILESCC1C=CC(=O)C(C)O1.CC1CCC(=O)C(C)O1
InChIInChI=1S/C7H12O2.C7H10O2/c2*1-5-3-4-7(8)6(2)9-5/h5-6H,3-4H2,1-2H3;3-6H,1-2H3
InChIKeyNCHLGXUORAUYSA-UHFFFAOYSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyloxan-3-one;2,6-dimethyl-2H-pyran-5-one?
The IUPAC name of 2,6-dimethyloxan-3-one;2,6-dimethyl-2H-pyran-5-one (CID 159739741) is 2,6-dimethyloxan-3-one;2,6-dimethyl-2H-pyran-5-one.
What is the SMILES notation for 2,6-dimethyloxan-3-one;2,6-dimethyl-2H-pyran-5-one?
The canonical SMILES for 2,6-dimethyloxan-3-one;2,6-dimethyl-2H-pyran-5-one is CC1C=CC(=O)C(C)O1.CC1CCC(=O)C(C)O1.
What is the InChIKey of 2,6-dimethyloxan-3-one;2,6-dimethyl-2H-pyran-5-one?
The InChIKey is NCHLGXUORAUYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C7H10O2/c2*1-5-3-4-7(8)6(2)9-5/h5-6H,3-4H2,1-2H3;3-6H,1-2H3.
What are the key properties of 2,6-dimethyloxan-3-one;2,6-dimethyl-2H-pyran-5-one?
2,6-dimethyloxan-3-one;2,6-dimethyl-2H-pyran-5-one has a molecular weight of 254.33 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyloxan-3-one;2,6-dimethyl-2H-pyran-5-one is sourced from PubChem (CID 159739741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).