2,4-dimethylheptan-3-one

C9H18O — CID 29178

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

About 2,4-dimethylheptan-3-one

2,4-dimethylheptan-3-one (PubChem CID 29178) has the molecular formula C9H18O and a molecular weight of 142.24 g/mol. Its IUPAC name is 2,4-dimethylheptan-3-one.

Molecular Properties

Compound Name2,4-dimethylheptan-3-one
PubChem CID29178
Molecular FormulaC9H18O
Molecular Weight142.24 g/mol
Exact Mass142.14
IUPAC Name2,4-dimethylheptan-3-one
SMILESCCCC(C)C(=O)C(C)C
InChIInChI=1S/C9H18O/c1-5-6-8(4)9(10)7(2)3/h7-8H,5-6H2,1-4H3
InChIKeyMMEXTUAHJZOQKN-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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylheptan-3-one?
The IUPAC name of 2,4-dimethylheptan-3-one (CID 29178) is 2,4-dimethylheptan-3-one.
What is the SMILES notation for 2,4-dimethylheptan-3-one?
The canonical SMILES for 2,4-dimethylheptan-3-one is CCCC(C)C(=O)C(C)C.
What is the InChIKey of 2,4-dimethylheptan-3-one?
The InChIKey is MMEXTUAHJZOQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O/c1-5-6-8(4)9(10)7(2)3/h7-8H,5-6H2,1-4H3.
What are the key properties of 2,4-dimethylheptan-3-one?
2,4-dimethylheptan-3-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 2,4-dimethylheptan-3-one is sourced from PubChem (CID 29178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).