(E)-3,6-dimethyloct-5-en-2-one

C10H18O — CID 5363295

IUPAC(E)-3,6-dimethyloct-5-en-2-one
SMILESCC/C(C)=C/CC(C)C(C)=O
InChIInChI=1S/C10H18O/c1-5-8(2)6-7-9(3)10(4)11/h6,9H,5,7H2,1-4H3/b8-6+
InChIKeyVSCXSOIJQDYIOX-SOFGYWHQSA-N
MW154.25 g/mol
LogP2.96
Rot. Bonds4

About (E)-3,6-dimethyloct-5-en-2-one

(E)-3,6-dimethyloct-5-en-2-one (PubChem CID 5363295) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is (E)-3,6-dimethyloct-5-en-2-one.

Molecular Properties

Compound Name(E)-3,6-dimethyloct-5-en-2-one
PubChem CID5363295
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name(E)-3,6-dimethyloct-5-en-2-one
SMILESCC/C(C)=C/CC(C)C(C)=O
InChIInChI=1S/C10H18O/c1-5-8(2)6-7-9(3)10(4)11/h6,9H,5,7H2,1-4H3/b8-6+
InChIKeyVSCXSOIJQDYIOX-SOFGYWHQSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3,6-dimethyloct-5-en-2-one?
The IUPAC name of (E)-3,6-dimethyloct-5-en-2-one (CID 5363295) is (E)-3,6-dimethyloct-5-en-2-one.
What is the SMILES notation for (E)-3,6-dimethyloct-5-en-2-one?
The canonical SMILES for (E)-3,6-dimethyloct-5-en-2-one is CC/C(C)=C/CC(C)C(C)=O.
What is the InChIKey of (E)-3,6-dimethyloct-5-en-2-one?
The InChIKey is VSCXSOIJQDYIOX-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H18O/c1-5-8(2)6-7-9(3)10(4)11/h6,9H,5,7H2,1-4H3/b8-6+.
What are the key properties of (E)-3,6-dimethyloct-5-en-2-one?
(E)-3,6-dimethyloct-5-en-2-one has a molecular weight of 154.25 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,6-dimethyloct-5-en-2-one is sourced from PubChem (CID 5363295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).