3,3-dimethyl-1-(6-methyloxan-2-yl)butan-2-one

C12H22O2 — CID 567325

IUPAC3,3-dimethyl-1-(6-methyloxan-2-yl)butan-2-one
SMILESCC1CCCC(CC(=O)C(C)(C)C)O1
InChIInChI=1S/C12H22O2/c1-9-6-5-7-10(14-9)8-11(13)12(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyMJJIXHQWUWAZAV-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.95
Rot. Bonds2

About 3,3-dimethyl-1-(6-methyloxan-2-yl)butan-2-one

3,3-dimethyl-1-(6-methyloxan-2-yl)butan-2-one (PubChem CID 567325) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3,3-dimethyl-1-(6-methyloxan-2-yl)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(6-methyloxan-2-yl)butan-2-one
PubChem CID567325
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3,3-dimethyl-1-(6-methyloxan-2-yl)butan-2-one
SMILESCC1CCCC(CC(=O)C(C)(C)C)O1
InChIInChI=1S/C12H22O2/c1-9-6-5-7-10(14-9)8-11(13)12(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyMJJIXHQWUWAZAV-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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2-Methyl-2-(oxan-2-yl)propanal
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2-(6,6-Dimethyloxan-2-yl)acetaldehyde
CID 177798422
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CID 12955156
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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(6-methyloxan-2-yl)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(6-methyloxan-2-yl)butan-2-one (CID 567325) is 3,3-dimethyl-1-(6-methyloxan-2-yl)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(6-methyloxan-2-yl)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(6-methyloxan-2-yl)butan-2-one is CC1CCCC(CC(=O)C(C)(C)C)O1.
What is the InChIKey of 3,3-dimethyl-1-(6-methyloxan-2-yl)butan-2-one?
The InChIKey is MJJIXHQWUWAZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-9-6-5-7-10(14-9)8-11(13)12(2,3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-(6-methyloxan-2-yl)butan-2-one?
3,3-dimethyl-1-(6-methyloxan-2-yl)butan-2-one has a molecular weight of 198.31 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(6-methyloxan-2-yl)butan-2-one is sourced from PubChem (CID 567325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).