3,3-dimethylbutan-2-one;2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one

C21H42O3 — CID 157431083

IUPAC3,3-dimethylbutan-2-one;2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one
SMILESCC(=O)C(C)(C)C.CCC(=O)C(C)(C)C.CCCC(=O)C(C)(C)C
InChIInChI=1S/C8H16O.C7H14O.C6H12O/c1-5-6-7(9)8(2,3)4;1-5-6(8)7(2,3)4;1-5(7)6(2,3)4/h5-6H2,1-4H3;5H2,1-4H3;1-4H3
InChIKeyBQNTULXVOCCCKK-UHFFFAOYSA-N
MW342.56 g/mol
LogP6.03
Rot. Bonds3

About 3,3-dimethylbutan-2-one;2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one

3,3-dimethylbutan-2-one;2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one (PubChem CID 157431083) has the molecular formula C21H42O3 and a molecular weight of 342.56 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-one;2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one.

Molecular Properties

Compound Name3,3-dimethylbutan-2-one;2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one
PubChem CID157431083
Molecular FormulaC21H42O3
Molecular Weight342.56 g/mol
Exact Mass342.31
IUPAC Name3,3-dimethylbutan-2-one;2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one
SMILESCC(=O)C(C)(C)C.CCC(=O)C(C)(C)C.CCCC(=O)C(C)(C)C
InChIInChI=1S/C8H16O.C7H14O.C6H12O/c1-5-6-7(9)8(2,3)4;1-5-6(8)7(2,3)4;1-5(7)6(2,3)4/h5-6H2,1-4H3;5H2,1-4H3;1-4H3
InChIKeyBQNTULXVOCCCKK-UHFFFAOYSA-N
XLogP6.03
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.56
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,3-dimethylbutan-2-one;2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one with MolForge

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Related Compounds

(3S)-3-hydroxy-3-methylheptane-2,4-dione
CID 131227261
CID 158035989
CID 158035989
2,2-dimethylpentan-3-one;2,2,4,5-tetramethylhex-4-en-3-one
CID 157482006
3,3-diethylheptane-2,4-dione
CID 174496299
2,2-dimethyloctadecan-3-one;hexadecanoic acid
CID 159228095
1-amino-3,3-dimethylbutan-2-one;1-amino-4,4-dimethylpentan-3-one;(4S)-4-amino-2,2,5-trimethylhexan-3-one;bis(carbon dioxide);2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one
CID 157387760
2,2-difluoropentan-3-one
CID 23462566
5-acetyl-6-oxo-5-propanoylnonanal
CID 123246945
3,3,8,8,13,13-hexamethylpentadecane-2,4,7,9,12,14-hexone
CID 132574868
3,3-dimethylbutan-2-one;2-methylbutane
CID 91459434
1,1,1-trichloropentan-2-one
CID 87815684
bis(2-butanoyl-2-methylpropanedioate);titanium(4+)
CID 175928304

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-2-one;2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one?
The IUPAC name of 3,3-dimethylbutan-2-one;2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one (CID 157431083) is 3,3-dimethylbutan-2-one;2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one.
What is the SMILES notation for 3,3-dimethylbutan-2-one;2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one?
The canonical SMILES for 3,3-dimethylbutan-2-one;2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one is CC(=O)C(C)(C)C.CCC(=O)C(C)(C)C.CCCC(=O)C(C)(C)C.
What is the InChIKey of 3,3-dimethylbutan-2-one;2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one?
The InChIKey is BQNTULXVOCCCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O.C7H14O.C6H12O/c1-5-6-7(9)8(2,3)4;1-5-6(8)7(2,3)4;1-5(7)6(2,3)4/h5-6H2,1-4H3;5H2,1-4H3;1-4H3.
What are the key properties of 3,3-dimethylbutan-2-one;2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one?
3,3-dimethylbutan-2-one;2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one has a molecular weight of 342.56 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-2-one;2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one is sourced from PubChem (CID 157431083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).