5,6-dimethyloct-5-en-2-one

C10H18O — CID 131227904

IUPAC5,6-dimethyloct-5-en-2-one
SMILESCCC(C)=C(C)CCC(C)=O
InChIInChI=1S/C10H18O/c1-5-8(2)9(3)6-7-10(4)11/h5-7H2,1-4H3
InChIKeyMJVDRPKKGHIYDC-UHFFFAOYSA-N
MW154.25 g/mol
LogP3.10
Rot. Bonds4

About 5,6-dimethyloct-5-en-2-one

5,6-dimethyloct-5-en-2-one (PubChem CID 131227904) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is 5,6-dimethyloct-5-en-2-one.

Molecular Properties

Compound Name5,6-dimethyloct-5-en-2-one
PubChem CID131227904
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name5,6-dimethyloct-5-en-2-one
SMILESCCC(C)=C(C)CCC(C)=O
InChIInChI=1S/C10H18O/c1-5-8(2)9(3)6-7-10(4)11/h5-7H2,1-4H3
InChIKeyMJVDRPKKGHIYDC-UHFFFAOYSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5,6-dimethyloct-5-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hexane-2,5-dione
CID 8035
CID 171375174
CID 171375174
tris(butan-2-one);tris(pentan-2-one)
CID 157203121
(Z)-3,4-dimethylhept-3-ene;ethane;propane
CID 144674690
bis(butan-2-one);methane
CID 160665705
butan-2-one;ethane
CID 158905935
palladium;pentan-2-one
CID 174766041
pentan-2-one;zinc
CID 88629307
pentan-2-one;propanoic acid
CID 162011313
(Z)-3,4-dimethylhex-3-enoic acid
CID 55301212
butane-2,3-dione;butan-2-one
CID 158086231
butan-2-one;oxotin
CID 57474512

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyloct-5-en-2-one?
The IUPAC name of 5,6-dimethyloct-5-en-2-one (CID 131227904) is 5,6-dimethyloct-5-en-2-one.
What is the SMILES notation for 5,6-dimethyloct-5-en-2-one?
The canonical SMILES for 5,6-dimethyloct-5-en-2-one is CCC(C)=C(C)CCC(C)=O.
What is the InChIKey of 5,6-dimethyloct-5-en-2-one?
The InChIKey is MJVDRPKKGHIYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O/c1-5-8(2)9(3)6-7-10(4)11/h5-7H2,1-4H3.
What are the key properties of 5,6-dimethyloct-5-en-2-one?
5,6-dimethyloct-5-en-2-one has a molecular weight of 154.25 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyloct-5-en-2-one is sourced from PubChem (CID 131227904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).