(E)-1-methoxy-7,7-dimethyloct-5-en-2-one

C11H20O2 — CID 158118584

IUPAC(E)-1-methoxy-7,7-dimethyloct-5-en-2-one
SMILESCOCC(=O)CC/C=C/C(C)(C)C
InChIInChI=1S/C11H20O2/c1-11(2,3)8-6-5-7-10(12)9-13-4/h6,8H,5,7,9H2,1-4H3/b8-6+
InChIKeyZDFIGUBQYLXOTA-SOFGYWHQSA-N
MW184.28 g/mol
LogP2.58
Rot. Bonds5

About (E)-1-methoxy-7,7-dimethyloct-5-en-2-one

(E)-1-methoxy-7,7-dimethyloct-5-en-2-one (PubChem CID 158118584) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is (E)-1-methoxy-7,7-dimethyloct-5-en-2-one.

Molecular Properties

Compound Name(E)-1-methoxy-7,7-dimethyloct-5-en-2-one
PubChem CID158118584
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name(E)-1-methoxy-7,7-dimethyloct-5-en-2-one
SMILESCOCC(=O)CC/C=C/C(C)(C)C
InChIInChI=1S/C11H20O2/c1-11(2,3)8-6-5-7-10(12)9-13-4/h6,8H,5,7,9H2,1-4H3/b8-6+
InChIKeyZDFIGUBQYLXOTA-SOFGYWHQSA-N
XLogP2.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(E)-6,10-dimethyl-2-oxo-5,9-undecadien-1-ol acetate
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(4Z,8Z)-12-(2,2-dimethylpropoxy)cyclododeca-4,8-dien-1-one
CID 20071265
12-(2,2-Dimethylpropoxy)-4,8-cyclododecadien-1-one
CID 54009741
12-Methoxycyclododeca-4,8-dien-1-one
CID 54397025
(6,10-Dimethyl-2-oxoundeca-5,9-dienyl) acetate
CID 54426011
1-Cyclopent-3-en-1-yl-2-methoxyethanone
CID 54555995
1-[(2-Methylpropan-2-yl)oxy]hex-5-en-2-one
CID 58375741
1-(Cyclohexa-2,5-dien-1-ylmethoxy)pentan-2-one
CID 67371416
1-[(2-Methylcyclohexa-2,5-dien-1-yl)methoxy]pentan-2-one
CID 67440056
(5E,9E,13E)-1-methoxy-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraen-2-one
CID 71735599

Frequently Asked Questions

What is the IUPAC name of (E)-1-methoxy-7,7-dimethyloct-5-en-2-one?
The IUPAC name of (E)-1-methoxy-7,7-dimethyloct-5-en-2-one (CID 158118584) is (E)-1-methoxy-7,7-dimethyloct-5-en-2-one.
What is the SMILES notation for (E)-1-methoxy-7,7-dimethyloct-5-en-2-one?
The canonical SMILES for (E)-1-methoxy-7,7-dimethyloct-5-en-2-one is COCC(=O)CC/C=C/C(C)(C)C.
What is the InChIKey of (E)-1-methoxy-7,7-dimethyloct-5-en-2-one?
The InChIKey is ZDFIGUBQYLXOTA-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H20O2/c1-11(2,3)8-6-5-7-10(12)9-13-4/h6,8H,5,7,9H2,1-4H3/b8-6+.
What are the key properties of (E)-1-methoxy-7,7-dimethyloct-5-en-2-one?
(E)-1-methoxy-7,7-dimethyloct-5-en-2-one has a molecular weight of 184.28 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-methoxy-7,7-dimethyloct-5-en-2-one is sourced from PubChem (CID 158118584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).