3,4-dimethylpentan-2-one

C7H14O — CID 537877

IUPAC3,4-dimethylpentan-2-one
SMILESCC(=O)C(C)C(C)C
InChIInChI=1S/C7H14O/c1-5(2)6(3)7(4)8/h5-6H,1-4H3
InChIKeyQXHRQZNDMYRDPA-UHFFFAOYSA-N
MW114.19 g/mol
LogP1.87
Rot. Bonds2

About 3,4-dimethylpentan-2-one

3,4-dimethylpentan-2-one (PubChem CID 537877) has the molecular formula C7H14O and a molecular weight of 114.19 g/mol. Its IUPAC name is 3,4-dimethylpentan-2-one.

Molecular Properties

Compound Name3,4-dimethylpentan-2-one
PubChem CID537877
Molecular FormulaC7H14O
Molecular Weight114.19 g/mol
Exact Mass114.10
IUPAC Name3,4-dimethylpentan-2-one
SMILESCC(=O)C(C)C(C)C
InChIInChI=1S/C7H14O/c1-5(2)6(3)7(4)8/h5-6H,1-4H3
InChIKeyQXHRQZNDMYRDPA-UHFFFAOYSA-N
XLogP1.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.19
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylpentan-2-one?
The IUPAC name of 3,4-dimethylpentan-2-one (CID 537877) is 3,4-dimethylpentan-2-one.
What is the SMILES notation for 3,4-dimethylpentan-2-one?
The canonical SMILES for 3,4-dimethylpentan-2-one is CC(=O)C(C)C(C)C.
What is the InChIKey of 3,4-dimethylpentan-2-one?
The InChIKey is QXHRQZNDMYRDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O/c1-5(2)6(3)7(4)8/h5-6H,1-4H3.
What are the key properties of 3,4-dimethylpentan-2-one?
3,4-dimethylpentan-2-one has a molecular weight of 114.19 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylpentan-2-one is sourced from PubChem (CID 537877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).