3,6-dimethyloxan-2-one

C7H12O2 — CID 19490

IUPAC3,6-dimethyloxan-2-one
SMILESCC1CCC(C)C(=O)O1
InChIInChI=1S/C7H12O2/c1-5-3-4-6(2)9-7(5)8/h5-6H,3-4H2,1-2H3
InChIKeyQVPKQLPQAUWJAE-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.35
Rot. Bonds

About 3,6-dimethyloxan-2-one

3,6-dimethyloxan-2-one (PubChem CID 19490) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 3,6-dimethyloxan-2-one.

Molecular Properties

Compound Name3,6-dimethyloxan-2-one
PubChem CID19490
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name3,6-dimethyloxan-2-one
SMILESCC1CCC(C)C(=O)O1
InChIInChI=1S/C7H12O2/c1-5-3-4-6(2)9-7(5)8/h5-6H,3-4H2,1-2H3
InChIKeyQVPKQLPQAUWJAE-UHFFFAOYSA-N
XLogP1.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyloxan-2-one?
The IUPAC name of 3,6-dimethyloxan-2-one (CID 19490) is 3,6-dimethyloxan-2-one.
What is the SMILES notation for 3,6-dimethyloxan-2-one?
The canonical SMILES for 3,6-dimethyloxan-2-one is CC1CCC(C)C(=O)O1.
What is the InChIKey of 3,6-dimethyloxan-2-one?
The InChIKey is QVPKQLPQAUWJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-5-3-4-6(2)9-7(5)8/h5-6H,3-4H2,1-2H3.
What are the key properties of 3,6-dimethyloxan-2-one?
3,6-dimethyloxan-2-one has a molecular weight of 128.17 g/mol, XLogP of 1.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyloxan-2-one is sourced from PubChem (CID 19490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).