6,6-dimethyloxan-2-one

C7H12O2 — CID 536245

IUPAC6,6-dimethyloxan-2-one
SMILESCC1(C)CCCC(=O)O1
InChIInChI=1S/C7H12O2/c1-7(2)5-3-4-6(8)9-7/h3-5H2,1-2H3
InChIKeyNALPFDQXLZMHJD-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.49
Rot. Bonds

About 6,6-dimethyloxan-2-one

6,6-dimethyloxan-2-one (PubChem CID 536245) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 6,6-dimethyloxan-2-one.

Molecular Properties

Compound Name6,6-dimethyloxan-2-one
PubChem CID536245
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name6,6-dimethyloxan-2-one
SMILESCC1(C)CCCC(=O)O1
InChIInChI=1S/C7H12O2/c1-7(2)5-3-4-6(8)9-7/h3-5H2,1-2H3
InChIKeyNALPFDQXLZMHJD-UHFFFAOYSA-N
XLogP1.49
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 ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tetrahydro-4,6,6-trimethyl-2H-pyran-2-one
CID 30207
cis-2-Methyl-5-hexanolide
CID 11116079
3,6-Dimethyloxan-2-one
CID 19490
Ctk0J4932
CID 11062404
6,6-Dimethyl-dihydro-pyran-2,4-dione
CID 11126370
5-Methyl-5-heptanolide
CID 12242464
3,3,6,6-Tetramethyloxan-2-one
CID 12224439
6-Methyl-6-(trifluoromethyl)oxan-2-one
CID 145856330
5,6,6-Trimethyloxan-2-one
CID 20872380
5-Bromo-6,6-dimethyloxan-2-one
CID 129988322
(6R)-6-(bromomethyl)-6-methyloxan-2-one
CID 130680527
4,4,6,6-Tetramethyloxan-2-one
CID 352093

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyloxan-2-one?
The IUPAC name of 6,6-dimethyloxan-2-one (CID 536245) is 6,6-dimethyloxan-2-one.
What is the SMILES notation for 6,6-dimethyloxan-2-one?
The canonical SMILES for 6,6-dimethyloxan-2-one is CC1(C)CCCC(=O)O1.
What is the InChIKey of 6,6-dimethyloxan-2-one?
The InChIKey is NALPFDQXLZMHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-7(2)5-3-4-6(8)9-7/h3-5H2,1-2H3.
What are the key properties of 6,6-dimethyloxan-2-one?
6,6-dimethyloxan-2-one has a molecular weight of 128.17 g/mol, XLogP of 1.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyloxan-2-one is sourced from PubChem (CID 536245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).