(E)-5-methoxy-4,8-dimethylnon-3-en-2-one

C12H22O2 — CID 87291238

IUPAC(E)-5-methoxy-4,8-dimethylnon-3-en-2-one
SMILESCOC(CCC(C)C)/C(C)=C/C(C)=O
InChIInChI=1S/C12H22O2/c1-9(2)6-7-12(14-5)10(3)8-11(4)13/h8-9,12H,6-7H2,1-5H3/b10-8+
InChIKeyIVFHGJFVFPWIAT-CSKARUKUSA-N
MW198.31 g/mol
LogP2.97
Rot. Bonds6

About (E)-5-methoxy-4,8-dimethylnon-3-en-2-one

(E)-5-methoxy-4,8-dimethylnon-3-en-2-one (PubChem CID 87291238) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (E)-5-methoxy-4,8-dimethylnon-3-en-2-one.

Molecular Properties

Compound Name(E)-5-methoxy-4,8-dimethylnon-3-en-2-one
PubChem CID87291238
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(E)-5-methoxy-4,8-dimethylnon-3-en-2-one
SMILESCOC(CCC(C)C)/C(C)=C/C(C)=O
InChIInChI=1S/C12H22O2/c1-9(2)6-7-12(14-5)10(3)8-11(4)13/h8-9,12H,6-7H2,1-5H3/b10-8+
InChIKeyIVFHGJFVFPWIAT-CSKARUKUSA-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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Related Compounds

(E)-5-methoxy-4-methyldec-3-en-2-one
CID 87291179
5-methoxy-4,8-dimethylnon-3-ene
CID 54039577
(2S)-2-methoxy-5-methylhexanoic acid
CID 158935693
(E)-5-methoxy-4,6-dimethylhept-3-en-2-one
CID 87291199
3-methoxy-8-methylnonan-2-one
CID 87291086
(E)-4,5-dimethyloct-3-en-2-one
CID 87291379
methyl [(E)-4-oxopent-2-en-2-yl] carbonate
CID 10351945
propan-2-yl (2S)-2-acetyloxy-5-methylhexanoate
CID 153499614
CID 159429006
CID 159429006
(E)-4,6-dimethylhept-3-en-2-one
CID 12956006
(E)-4,5-dimethyl-7-tri(propan-2-yl)silylhept-3-en-2-one
CID 11808615
3-methoxyhept-6-en-2-one
CID 45085639

Frequently Asked Questions

What is the IUPAC name of (E)-5-methoxy-4,8-dimethylnon-3-en-2-one?
The IUPAC name of (E)-5-methoxy-4,8-dimethylnon-3-en-2-one (CID 87291238) is (E)-5-methoxy-4,8-dimethylnon-3-en-2-one.
What is the SMILES notation for (E)-5-methoxy-4,8-dimethylnon-3-en-2-one?
The canonical SMILES for (E)-5-methoxy-4,8-dimethylnon-3-en-2-one is COC(CCC(C)C)/C(C)=C/C(C)=O.
What is the InChIKey of (E)-5-methoxy-4,8-dimethylnon-3-en-2-one?
The InChIKey is IVFHGJFVFPWIAT-CSKARUKUSA-N. The full InChI is InChI=1S/C12H22O2/c1-9(2)6-7-12(14-5)10(3)8-11(4)13/h8-9,12H,6-7H2,1-5H3/b10-8+.
What are the key properties of (E)-5-methoxy-4,8-dimethylnon-3-en-2-one?
(E)-5-methoxy-4,8-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-4,8-dimethylnon-3-en-2-one is sourced from PubChem (CID 87291238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).