3,3-diethyl-4,4-dimethylpentan-2-one;ethane

C13H28O — CID 142252280

IUPAC3,3-diethyl-4,4-dimethylpentan-2-one;ethane
SMILESCC.CCC(CC)(C(C)=O)C(C)(C)C
InChIInChI=1S/C11H22O.C2H6/c1-7-11(8-2,9(3)12)10(4,5)6;1-2/h7-8H2,1-6H3;1-2H3
InChIKeyQFTKXABPHAGEDP-UHFFFAOYSA-N
MW200.37 g/mol
LogP4.45
Rot. Bonds3

About 3,3-diethyl-4,4-dimethylpentan-2-one;ethane

3,3-diethyl-4,4-dimethylpentan-2-one;ethane (PubChem CID 142252280) has the molecular formula C13H28O and a molecular weight of 200.37 g/mol. Its IUPAC name is 3,3-diethyl-4,4-dimethylpentan-2-one;ethane.

Molecular Properties

Compound Name3,3-diethyl-4,4-dimethylpentan-2-one;ethane
PubChem CID142252280
Molecular FormulaC13H28O
Molecular Weight200.37 g/mol
Exact Mass200.21
IUPAC Name3,3-diethyl-4,4-dimethylpentan-2-one;ethane
SMILESCC.CCC(CC)(C(C)=O)C(C)(C)C
InChIInChI=1S/C11H22O.C2H6/c1-7-11(8-2,9(3)12)10(4,5)6;1-2/h7-8H2,1-6H3;1-2H3
InChIKeyQFTKXABPHAGEDP-UHFFFAOYSA-N
XLogP4.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.37
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-tert-butyl-2-ethyl-4,4-dimethylpentanoic acid
CID 123370825
CID 158035989
CID 158035989
2,2,3,3-tetraethylbutanedioic acid
CID 23424098
5-ethyl-5-(trifluoromethyl)heptane-2,4-dione
CID 158196013
3-ethyl-3,5,5-trimethylhexane-2,4-dione
CID 19371313
ethane;N-(2-methylbutan-2-yl)acetamide
CID 142252022
3,3,4,4,5-pentaethyl-5-methyl-2-oxoheptanoic acid
CID 18984289
butan-2-one;bis(2,2-dimethylpropane)
CID 162008029
2-ethyl-2-methyl-3-oxobutanenitrile
CID 65393177
(3R,4R)-3-ethyl-4-hydroxy-3-methylpentan-2-one
CID 101417410
2,3-diethyl-2,3-bis(2-methylpropyl)butanedioic acid
CID 89048903
5-acetyl-3-(2,2-dimethylpropyl)-7-ethyl-3,5,7-trimethylnonane-2,8-dione
CID 130177463

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-4,4-dimethylpentan-2-one;ethane?
The IUPAC name of 3,3-diethyl-4,4-dimethylpentan-2-one;ethane (CID 142252280) is 3,3-diethyl-4,4-dimethylpentan-2-one;ethane.
What is the SMILES notation for 3,3-diethyl-4,4-dimethylpentan-2-one;ethane?
The canonical SMILES for 3,3-diethyl-4,4-dimethylpentan-2-one;ethane is CC.CCC(CC)(C(C)=O)C(C)(C)C.
What is the InChIKey of 3,3-diethyl-4,4-dimethylpentan-2-one;ethane?
The InChIKey is QFTKXABPHAGEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O.C2H6/c1-7-11(8-2,9(3)12)10(4,5)6;1-2/h7-8H2,1-6H3;1-2H3.
What are the key properties of 3,3-diethyl-4,4-dimethylpentan-2-one;ethane?
3,3-diethyl-4,4-dimethylpentan-2-one;ethane has a molecular weight of 200.37 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-4,4-dimethylpentan-2-one;ethane is sourced from PubChem (CID 142252280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).