(E)-3-ethenyl-4,4-dimethyloct-6-en-2-one

C12H20O — CID 88713054

IUPAC(E)-3-ethenyl-4,4-dimethyloct-6-en-2-one
SMILESC=CC(C(C)=O)C(C)(C)C/C=C/C
InChIInChI=1S/C12H20O/c1-6-8-9-12(4,5)11(7-2)10(3)13/h6-8,11H,2,9H2,1,3-5H3/b8-6+
InChIKeyFYYIQGVFQDLCIG-SOFGYWHQSA-N
MW180.29 g/mol
LogP3.37
Rot. Bonds5

About (E)-3-ethenyl-4,4-dimethyloct-6-en-2-one

(E)-3-ethenyl-4,4-dimethyloct-6-en-2-one (PubChem CID 88713054) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (E)-3-ethenyl-4,4-dimethyloct-6-en-2-one.

Molecular Properties

Compound Name(E)-3-ethenyl-4,4-dimethyloct-6-en-2-one
PubChem CID88713054
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(E)-3-ethenyl-4,4-dimethyloct-6-en-2-one
SMILESC=CC(C(C)=O)C(C)(C)C/C=C/C
InChIInChI=1S/C12H20O/c1-6-8-9-12(4,5)11(7-2)10(3)13/h6-8,11H,2,9H2,1,3-5H3/b8-6+
InChIKeyFYYIQGVFQDLCIG-SOFGYWHQSA-N
XLogP3.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.37
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-ethenyl-4,4-dimethyloct-6-en-2-one?
The IUPAC name of (E)-3-ethenyl-4,4-dimethyloct-6-en-2-one (CID 88713054) is (E)-3-ethenyl-4,4-dimethyloct-6-en-2-one.
What is the SMILES notation for (E)-3-ethenyl-4,4-dimethyloct-6-en-2-one?
The canonical SMILES for (E)-3-ethenyl-4,4-dimethyloct-6-en-2-one is C=CC(C(C)=O)C(C)(C)C/C=C/C.
What is the InChIKey of (E)-3-ethenyl-4,4-dimethyloct-6-en-2-one?
The InChIKey is FYYIQGVFQDLCIG-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H20O/c1-6-8-9-12(4,5)11(7-2)10(3)13/h6-8,11H,2,9H2,1,3-5H3/b8-6+.
What are the key properties of (E)-3-ethenyl-4,4-dimethyloct-6-en-2-one?
(E)-3-ethenyl-4,4-dimethyloct-6-en-2-one has a molecular weight of 180.29 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethenyl-4,4-dimethyloct-6-en-2-one is sourced from PubChem (CID 88713054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).