(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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Related Compounds

3,3-bis(but-2-enyl)pentane-2,4-dione
CID 539027
3,3-dimethylhept-5-enoic acid
CID 91004429
3,4,4-trimethylnon-7-en-2-one
CID 90754552
acetic acid;hexa-1,4-diene
CID 174398643
acetic acid;octa-1,6-dien-3-ol
CID 161210848
2-ethyl-2-methylhex-4-enoic acid
CID 123449987
2,2-bis[(E)-but-2-enyl]propanedioic acid
CID 21490489
(3Z,8E)-4-ethenyl-6,6-dimethyldeca-1,3,8-triene
CID 142088084
dimethyl 2-[(E)-but-2-enyl]-2-prop-2-enylpropanedioate
CID 10609285
5,9-dimethyldeca-2,8-dien-5-ol
CID 141182025
(E,3R)-3-ethenylhept-5-enoic acid
CID 124566834
diethyl 2-amino-2-[(E)-but-2-enyl]propanedioate
CID 62705264

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).