2,3-dimethylheptan-4-one

C9H18O — CID 19867142

IUPAC2,3-dimethylheptan-4-one
SMILESCCCC(=O)C(C)C(C)C
InChIInChI=1S/C9H18O/c1-5-6-9(10)8(4)7(2)3/h7-8H,5-6H2,1-4H3
InChIKeyCAZAYDVDRJEKPJ-UHFFFAOYSA-N
MW142.24 g/mol
LogP2.65
Rot. Bonds4

About 2,3-dimethylheptan-4-one

2,3-dimethylheptan-4-one (PubChem CID 19867142) has the molecular formula C9H18O and a molecular weight of 142.24 g/mol. Its IUPAC name is 2,3-dimethylheptan-4-one.

Molecular Properties

Compound Name2,3-dimethylheptan-4-one
PubChem CID19867142
Molecular FormulaC9H18O
Molecular Weight142.24 g/mol
Exact Mass142.14
IUPAC Name2,3-dimethylheptan-4-one
SMILESCCCC(=O)C(C)C(C)C
InChIInChI=1S/C9H18O/c1-5-6-9(10)8(4)7(2)3/h7-8H,5-6H2,1-4H3
InChIKeyCAZAYDVDRJEKPJ-UHFFFAOYSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.24
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2,3-dimethylheptan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-2,3-dimethylheptan-4-one
CID 121285503
(3S)-2,3-dimethylnonadecan-4-one
CID 174010260
3,4-dimethyloctane-2,5-dione
CID 59801697
(3S)-3-amino-2-methylheptan-4-one
CID 88971560
3-amino-2-methylheptan-4-one;hydrochloride
CID 163199356
2,3-dimethyloct-7-en-4-one
CID 114974911
9-methyl-5-propan-2-yldecane-4,6-dione
CID 141004333
1-amino-2-methylhexan-3-one
CID 116564408
3-methyl-4-oxoheptanoic acid
CID 19914762
3-oxohexan-2-yl thiohypofluorite
CID 155274985
2-methylsulfonylhexan-3-one
CID 114962229
2,3-dimethyl-4-methylideneheptane
CID 123725003

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylheptan-4-one?
The IUPAC name of 2,3-dimethylheptan-4-one (CID 19867142) is 2,3-dimethylheptan-4-one.
What is the SMILES notation for 2,3-dimethylheptan-4-one?
The canonical SMILES for 2,3-dimethylheptan-4-one is CCCC(=O)C(C)C(C)C.
What is the InChIKey of 2,3-dimethylheptan-4-one?
The InChIKey is CAZAYDVDRJEKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O/c1-5-6-9(10)8(4)7(2)3/h7-8H,5-6H2,1-4H3.
What are the key properties of 2,3-dimethylheptan-4-one?
2,3-dimethylheptan-4-one has a molecular weight of 142.24 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylheptan-4-one is sourced from PubChem (CID 19867142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).