(E)-5-methoxy-5,8-dimethylnon-3-en-2-one

C12H22O2 — CID 87291674

IUPAC(E)-5-methoxy-5,8-dimethylnon-3-en-2-one
SMILESCOC(C)(/C=C/C(C)=O)CCC(C)C
InChIInChI=1S/C12H22O2/c1-10(2)6-8-12(4,14-5)9-7-11(3)13/h7,9-10H,6,8H2,1-5H3/b9-7+
InChIKeySQFVBQPEEPLHNA-VQHVLOKHSA-N
MW198.31 g/mol
LogP2.97
Rot. Bonds6

About (E)-5-methoxy-5,8-dimethylnon-3-en-2-one

(E)-5-methoxy-5,8-dimethylnon-3-en-2-one (PubChem CID 87291674) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (E)-5-methoxy-5,8-dimethylnon-3-en-2-one.

Molecular Properties

Compound Name(E)-5-methoxy-5,8-dimethylnon-3-en-2-one
PubChem CID87291674
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(E)-5-methoxy-5,8-dimethylnon-3-en-2-one
SMILESCOC(C)(/C=C/C(C)=O)CCC(C)C
InChIInChI=1S/C12H22O2/c1-10(2)6-8-12(4,14-5)9-7-11(3)13/h7,9-10H,6,8H2,1-5H3/b9-7+
InChIKeySQFVBQPEEPLHNA-VQHVLOKHSA-N
XLogP2.97
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 ≤ 52.97
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-5,8-dimethylnon-3-en-2-one?
The IUPAC name of (E)-5-methoxy-5,8-dimethylnon-3-en-2-one (CID 87291674) is (E)-5-methoxy-5,8-dimethylnon-3-en-2-one.
What is the SMILES notation for (E)-5-methoxy-5,8-dimethylnon-3-en-2-one?
The canonical SMILES for (E)-5-methoxy-5,8-dimethylnon-3-en-2-one is COC(C)(/C=C/C(C)=O)CCC(C)C.
What is the InChIKey of (E)-5-methoxy-5,8-dimethylnon-3-en-2-one?
The InChIKey is SQFVBQPEEPLHNA-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H22O2/c1-10(2)6-8-12(4,14-5)9-7-11(3)13/h7,9-10H,6,8H2,1-5H3/b9-7+.
What are the key properties of (E)-5-methoxy-5,8-dimethylnon-3-en-2-one?
(E)-5-methoxy-5,8-dimethylnon-3-en-2-one has a molecular weight of 198.31 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methoxy-5,8-dimethylnon-3-en-2-one is sourced from PubChem (CID 87291674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).