(E)-5-methoxy-4,5-dimethylnon-3-en-2-one

C12H22O2 — CID 87291400

IUPAC(E)-5-methoxy-4,5-dimethylnon-3-en-2-one
SMILESCCCCC(C)(OC)/C(C)=C/C(C)=O
InChIInChI=1S/C12H22O2/c1-6-7-8-12(4,14-5)10(2)9-11(3)13/h9H,6-8H2,1-5H3/b10-9+
InChIKeyKQYGGWJTPPORPR-MDZDMXLPSA-N
MW198.31 g/mol
LogP3.12
Rot. Bonds6

About (E)-5-methoxy-4,5-dimethylnon-3-en-2-one

(E)-5-methoxy-4,5-dimethylnon-3-en-2-one (PubChem CID 87291400) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (E)-5-methoxy-4,5-dimethylnon-3-en-2-one.

Molecular Properties

Compound Name(E)-5-methoxy-4,5-dimethylnon-3-en-2-one
PubChem CID87291400
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(E)-5-methoxy-4,5-dimethylnon-3-en-2-one
SMILESCCCCC(C)(OC)/C(C)=C/C(C)=O
InChIInChI=1S/C12H22O2/c1-6-7-8-12(4,14-5)10(2)9-11(3)13/h9H,6-8H2,1-5H3/b10-9+
InChIKeyKQYGGWJTPPORPR-MDZDMXLPSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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4-Butyl-4-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-one
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4-Butyl-4-methoxy-2-methylcyclohexa-2,5-dien-1-one
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4-Butyl-4-methoxy-3-methylcyclohexa-2,5-dien-1-one
CID 134893785
4-Butyl-4-methoxy-3-methylcyclohex-2-en-1-one
CID 134987218
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CID 9992899
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CID 10444716
(5Z)-5-but-3-enylidene-4-methoxy-2,3,4-trimethylcyclopent-2-en-1-one
CID 11820303
Wbbuzraxpysogi-mdzdmxlpsa-
CID 15747680

Frequently Asked Questions

What is the IUPAC name of (E)-5-methoxy-4,5-dimethylnon-3-en-2-one?
The IUPAC name of (E)-5-methoxy-4,5-dimethylnon-3-en-2-one (CID 87291400) is (E)-5-methoxy-4,5-dimethylnon-3-en-2-one.
What is the SMILES notation for (E)-5-methoxy-4,5-dimethylnon-3-en-2-one?
The canonical SMILES for (E)-5-methoxy-4,5-dimethylnon-3-en-2-one is CCCCC(C)(OC)/C(C)=C/C(C)=O.
What is the InChIKey of (E)-5-methoxy-4,5-dimethylnon-3-en-2-one?
The InChIKey is KQYGGWJTPPORPR-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H22O2/c1-6-7-8-12(4,14-5)10(2)9-11(3)13/h9H,6-8H2,1-5H3/b10-9+.
What are the key properties of (E)-5-methoxy-4,5-dimethylnon-3-en-2-one?
(E)-5-methoxy-4,5-dimethylnon-3-en-2-one has a molecular weight of 198.31 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methoxy-4,5-dimethylnon-3-en-2-one is sourced from PubChem (CID 87291400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).