4,5-dimethyloctan-3-one

C10H20O — CID 107895813

IUPAC4,5-dimethyloctan-3-one
SMILESCCCC(C)C(C)C(=O)CC
InChIInChI=1S/C10H20O/c1-5-7-8(3)9(4)10(11)6-2/h8-9H,5-7H2,1-4H3
InChIKeyVOMSPPQZOATQNA-UHFFFAOYSA-N
MW156.27 g/mol
LogP3.04
Rot. Bonds5

About 4,5-dimethyloctan-3-one

4,5-dimethyloctan-3-one (PubChem CID 107895813) has the molecular formula C10H20O and a molecular weight of 156.27 g/mol. Its IUPAC name is 4,5-dimethyloctan-3-one.

Molecular Properties

Compound Name4,5-dimethyloctan-3-one
PubChem CID107895813
Molecular FormulaC10H20O
Molecular Weight156.27 g/mol
Exact Mass156.15
IUPAC Name4,5-dimethyloctan-3-one
SMILESCCCC(C)C(C)C(=O)CC
InChIInChI=1S/C10H20O/c1-5-7-8(3)9(4)10(11)6-2/h8-9H,5-7H2,1-4H3
InChIKeyVOMSPPQZOATQNA-UHFFFAOYSA-N
XLogP3.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.27
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4,5,6-trimethylnonan-3-one
CID 142120901
(4S,5R)-5-hydroxy-4-methyloctan-3-one
CID 12759357
2,3-dimethylhexanamide
CID 55291364
(4R)-4-methylheptan-3-one
CID 12696684
4-ethoxy-5-methyloctan-3-one
CID 83225739
6-methoxy-4,5-dimethylhexan-3-one
CID 79416996
(4R)-4-propan-2-ylheptan-3-one
CID 95003187
2-methylpentane;2-methylpentan-3-one
CID 160798944
4,5,6-trimethylheptan-3-one
CID 123222791
2-pentan-2-ylpropanedioic acid
CID 11469359
(4R,5S)-5-hydroxy-4-methylheptan-3-one
CID 10986363
(2S)-3-oxo-2-propylpentanoic acid
CID 40565903

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyloctan-3-one?
The IUPAC name of 4,5-dimethyloctan-3-one (CID 107895813) is 4,5-dimethyloctan-3-one.
What is the SMILES notation for 4,5-dimethyloctan-3-one?
The canonical SMILES for 4,5-dimethyloctan-3-one is CCCC(C)C(C)C(=O)CC.
What is the InChIKey of 4,5-dimethyloctan-3-one?
The InChIKey is VOMSPPQZOATQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O/c1-5-7-8(3)9(4)10(11)6-2/h8-9H,5-7H2,1-4H3.
What are the key properties of 4,5-dimethyloctan-3-one?
4,5-dimethyloctan-3-one has a molecular weight of 156.27 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyloctan-3-one is sourced from PubChem (CID 107895813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).