4,4-dimethyl-1-(oxan-2-yl)pentan-2-one

C12H22O2 — CID 167643908

IUPAC4,4-dimethyl-1-(oxan-2-yl)pentan-2-one
SMILESCC(C)(C)CC(=O)CC1CCCCO1
InChIInChI=1S/C12H22O2/c1-12(2,3)9-10(13)8-11-6-4-5-7-14-11/h11H,4-9H2,1-3H3
InChIKeyKWWUUNDVOYNPNY-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.95
Rot. Bonds3

About 4,4-dimethyl-1-(oxan-2-yl)pentan-2-one

4,4-dimethyl-1-(oxan-2-yl)pentan-2-one (PubChem CID 167643908) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 4,4-dimethyl-1-(oxan-2-yl)pentan-2-one.

Molecular Properties

Compound Name4,4-dimethyl-1-(oxan-2-yl)pentan-2-one
PubChem CID167643908
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name4,4-dimethyl-1-(oxan-2-yl)pentan-2-one
SMILESCC(C)(C)CC(=O)CC1CCCCO1
InChIInChI=1S/C12H22O2/c1-12(2,3)9-10(13)8-11-6-4-5-7-14-11/h11H,4-9H2,1-3H3
InChIKeyKWWUUNDVOYNPNY-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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

2-[(2R)-oxan-2-yl]acetic acid
CID 6556828
5-methyl-1-(oxan-2-yl)hex-5-en-2-one
CID 114473726
3-methyl-3-[methyl-[2-(oxan-2-yl)acetyl]amino]butanoic acid
CID 110837566
1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-(oxan-2-yl)ethanone
CID 110629424
1-[(2R)-oxolan-2-yl]propan-2-one
CID 12812293
N-(1-amino-2-methylpropan-2-yl)-2-(oxan-2-yl)acetamide;hydrochloride
CID 119521740
N-(4-hydroxy-2-methylbutan-2-yl)-2-(oxan-2-yl)acetamide
CID 115968720
1-methylsulfonyl-3-(oxolan-2-yl)propan-2-one
CID 114998406
1-cyclopropyl-4,4-dimethylpentan-2-one
CID 58286843
N-(5-hydroxy-2,2-dimethylpentyl)-2-(oxan-2-yl)acetamide
CID 103899551
4-methoxy-1-(oxolan-2-yl)butan-2-one
CID 62620585
ethyl 2-(oxepan-2-yl)acetate
CID 14174537

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(oxan-2-yl)pentan-2-one?
The IUPAC name of 4,4-dimethyl-1-(oxan-2-yl)pentan-2-one (CID 167643908) is 4,4-dimethyl-1-(oxan-2-yl)pentan-2-one.
What is the SMILES notation for 4,4-dimethyl-1-(oxan-2-yl)pentan-2-one?
The canonical SMILES for 4,4-dimethyl-1-(oxan-2-yl)pentan-2-one is CC(C)(C)CC(=O)CC1CCCCO1.
What is the InChIKey of 4,4-dimethyl-1-(oxan-2-yl)pentan-2-one?
The InChIKey is KWWUUNDVOYNPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-12(2,3)9-10(13)8-11-6-4-5-7-14-11/h11H,4-9H2,1-3H3.
What are the key properties of 4,4-dimethyl-1-(oxan-2-yl)pentan-2-one?
4,4-dimethyl-1-(oxan-2-yl)pentan-2-one has a molecular weight of 198.31 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(oxan-2-yl)pentan-2-one is sourced from PubChem (CID 167643908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).