2,5-dimethylhexan-3-one

C8H16O — CID 15901

IUPAC2,5-dimethylhexan-3-one
SMILESCC(C)CC(=O)C(C)C
InChIInChI=1S/C8H16O/c1-6(2)5-8(9)7(3)4/h6-7H,5H2,1-4H3
InChIKeyTUIWMHDSXJWXOH-UHFFFAOYSA-N
MW128.21 g/mol
LogP2.26
Rot. Bonds3

About 2,5-dimethylhexan-3-one

2,5-dimethylhexan-3-one (PubChem CID 15901) has the molecular formula C8H16O and a molecular weight of 128.21 g/mol. Its IUPAC name is 2,5-dimethylhexan-3-one.

Molecular Properties

Compound Name2,5-dimethylhexan-3-one
PubChem CID15901
Molecular FormulaC8H16O
Molecular Weight128.21 g/mol
Exact Mass128.12
IUPAC Name2,5-dimethylhexan-3-one
SMILESCC(C)CC(=O)C(C)C
InChIInChI=1S/C8H16O/c1-6(2)5-8(9)7(3)4/h6-7H,5H2,1-4H3
InChIKeyTUIWMHDSXJWXOH-UHFFFAOYSA-N
XLogP2.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.21
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylhexan-3-one?
The IUPAC name of 2,5-dimethylhexan-3-one (CID 15901) is 2,5-dimethylhexan-3-one.
What is the SMILES notation for 2,5-dimethylhexan-3-one?
The canonical SMILES for 2,5-dimethylhexan-3-one is CC(C)CC(=O)C(C)C.
What is the InChIKey of 2,5-dimethylhexan-3-one?
The InChIKey is TUIWMHDSXJWXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O/c1-6(2)5-8(9)7(3)4/h6-7H,5H2,1-4H3.
What are the key properties of 2,5-dimethylhexan-3-one?
2,5-dimethylhexan-3-one has a molecular weight of 128.21 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylhexan-3-one is sourced from PubChem (CID 15901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).