3,4-dimethylheptan-2-one

C9H18O — CID 56936213

IUPAC3,4-dimethylheptan-2-one
SMILESCCCC(C)C(C)C(C)=O
InChIInChI=1S/C9H18O/c1-5-6-7(2)8(3)9(4)10/h7-8H,5-6H2,1-4H3
InChIKeyHLPAYTLTGGTXHJ-UHFFFAOYSA-N
MW142.24 g/mol
LogP2.65
Rot. Bonds4

About 3,4-dimethylheptan-2-one

3,4-dimethylheptan-2-one (PubChem CID 56936213) has the molecular formula C9H18O and a molecular weight of 142.24 g/mol. Its IUPAC name is 3,4-dimethylheptan-2-one.

Molecular Properties

Compound Name3,4-dimethylheptan-2-one
PubChem CID56936213
Molecular FormulaC9H18O
Molecular Weight142.24 g/mol
Exact Mass142.14
IUPAC Name3,4-dimethylheptan-2-one
SMILESCCCC(C)C(C)C(C)=O
InChIInChI=1S/C9H18O/c1-5-6-7(2)8(3)9(4)10/h7-8H,5-6H2,1-4H3
InChIKeyHLPAYTLTGGTXHJ-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 3,4-dimethylheptan-2-one?
The IUPAC name of 3,4-dimethylheptan-2-one (CID 56936213) is 3,4-dimethylheptan-2-one.
What is the SMILES notation for 3,4-dimethylheptan-2-one?
The canonical SMILES for 3,4-dimethylheptan-2-one is CCCC(C)C(C)C(C)=O.
What is the InChIKey of 3,4-dimethylheptan-2-one?
The InChIKey is HLPAYTLTGGTXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O/c1-5-6-7(2)8(3)9(4)10/h7-8H,5-6H2,1-4H3.
What are the key properties of 3,4-dimethylheptan-2-one?
3,4-dimethylheptan-2-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 3,4-dimethylheptan-2-one is sourced from PubChem (CID 56936213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).