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

C12H22O2 — CID 87291690

IUPAC(E)-5-methoxy-3,4-dimethylnon-3-en-2-one
SMILESCCCCC(OC)/C(C)=C(\C)C(C)=O
InChIInChI=1S/C12H22O2/c1-6-7-8-12(14-5)10(3)9(2)11(4)13/h12H,6-8H2,1-5H3/b10-9+
InChIKeyVOFIBKFOCFWXJH-MDZDMXLPSA-N
MW198.31 g/mol
LogP3.12
Rot. Bonds6

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

(E)-5-methoxy-3,4-dimethylnon-3-en-2-one (PubChem CID 87291690) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (E)-5-methoxy-3,4-dimethylnon-3-en-2-one.

Molecular Properties

Compound Name(E)-5-methoxy-3,4-dimethylnon-3-en-2-one
PubChem CID87291690
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(E)-5-methoxy-3,4-dimethylnon-3-en-2-one
SMILESCCCCC(OC)/C(C)=C(\C)C(C)=O
InChIInChI=1S/C12H22O2/c1-6-7-8-12(14-5)10(3)9(2)11(4)13/h12H,6-8H2,1-5H3/b10-9+
InChIKeyVOFIBKFOCFWXJH-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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Frequently Asked Questions

What is the IUPAC name of (E)-5-methoxy-3,4-dimethylnon-3-en-2-one?
The IUPAC name of (E)-5-methoxy-3,4-dimethylnon-3-en-2-one (CID 87291690) is (E)-5-methoxy-3,4-dimethylnon-3-en-2-one.
What is the SMILES notation for (E)-5-methoxy-3,4-dimethylnon-3-en-2-one?
The canonical SMILES for (E)-5-methoxy-3,4-dimethylnon-3-en-2-one is CCCCC(OC)/C(C)=C(\C)C(C)=O.
What is the InChIKey of (E)-5-methoxy-3,4-dimethylnon-3-en-2-one?
The InChIKey is VOFIBKFOCFWXJH-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H22O2/c1-6-7-8-12(14-5)10(3)9(2)11(4)13/h12H,6-8H2,1-5H3/b10-9+.
What are the key properties of (E)-5-methoxy-3,4-dimethylnon-3-en-2-one?
(E)-5-methoxy-3,4-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-3,4-dimethylnon-3-en-2-one is sourced from PubChem (CID 87291690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).