4,5,6-trimethylheptan-3-one

C10H20O — CID 123222791

IUPAC4,5,6-trimethylheptan-3-one
SMILESCCC(=O)C(C)C(C)C(C)C
InChIInChI=1S/C10H20O/c1-6-10(11)9(5)8(4)7(2)3/h7-9H,6H2,1-5H3
InChIKeyMOLHPXIPYJJBFV-UHFFFAOYSA-N
MW156.27 g/mol
LogP2.89
Rot. Bonds4

About 4,5,6-trimethylheptan-3-one

4,5,6-trimethylheptan-3-one (PubChem CID 123222791) has the molecular formula C10H20O and a molecular weight of 156.27 g/mol. Its IUPAC name is 4,5,6-trimethylheptan-3-one.

Molecular Properties

Compound Name4,5,6-trimethylheptan-3-one
PubChem CID123222791
Molecular FormulaC10H20O
Molecular Weight156.27 g/mol
Exact Mass156.15
IUPAC Name4,5,6-trimethylheptan-3-one
SMILESCCC(=O)C(C)C(C)C(C)C
InChIInChI=1S/C10H20O/c1-6-10(11)9(5)8(4)7(2)3/h7-9H,6H2,1-5H3
InChIKeyMOLHPXIPYJJBFV-UHFFFAOYSA-N
XLogP2.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.27
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4,5,6-trimethylnonan-3-one
CID 142120901
(4R,5S)-5-hydroxy-4-methylheptan-3-one
CID 10986363
carbonic acid;2-hydroxypentan-3-one
CID 174710122
4,5-dimethyloctan-3-one
CID 107895813
(4S,5R)-5-hydroxy-4-methyloctan-3-one
CID 12759357
(4R)-4-amino-5-methylhexan-3-one
CID 88898778
[(3S,4S)-2,4-dimethyl-5-oxoheptan-3-yl] methyl carbonate
CID 10775098
(4S,5R)-4,6-dimethyl-5-trimethylsilyloxyheptan-3-one
CID 11701394
[(2R,3S)-3-methyl-4-oxohexan-2-yl] acetate
CID 10931886
6-methoxy-4,5-dimethylhexan-3-one
CID 79416996
5,5-dimethyl-4-propan-2-ylhexan-3-one
CID 58124172
aluminum;2-methylpentan-3-one;triiodide
CID 163663533

Frequently Asked Questions

What is the IUPAC name of 4,5,6-trimethylheptan-3-one?
The IUPAC name of 4,5,6-trimethylheptan-3-one (CID 123222791) is 4,5,6-trimethylheptan-3-one.
What is the SMILES notation for 4,5,6-trimethylheptan-3-one?
The canonical SMILES for 4,5,6-trimethylheptan-3-one is CCC(=O)C(C)C(C)C(C)C.
What is the InChIKey of 4,5,6-trimethylheptan-3-one?
The InChIKey is MOLHPXIPYJJBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O/c1-6-10(11)9(5)8(4)7(2)3/h7-9H,6H2,1-5H3.
What are the key properties of 4,5,6-trimethylheptan-3-one?
4,5,6-trimethylheptan-3-one has a molecular weight of 156.27 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trimethylheptan-3-one is sourced from PubChem (CID 123222791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).