(E)-5-methoxy-4,6-dimethylhept-3-en-2-one

C10H18O2 — CID 87291199

IUPAC(E)-5-methoxy-4,6-dimethylhept-3-en-2-one
SMILESCOC(/C(C)=C/C(C)=O)C(C)C
InChIInChI=1S/C10H18O2/c1-7(2)10(12-5)8(3)6-9(4)11/h6-7,10H,1-5H3/b8-6+
InChIKeyJDPVBENNGRNFCU-SOFGYWHQSA-N
MW170.25 g/mol
LogP2.19
Rot. Bonds4

About (E)-5-methoxy-4,6-dimethylhept-3-en-2-one

(E)-5-methoxy-4,6-dimethylhept-3-en-2-one (PubChem CID 87291199) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (E)-5-methoxy-4,6-dimethylhept-3-en-2-one.

Molecular Properties

Compound Name(E)-5-methoxy-4,6-dimethylhept-3-en-2-one
PubChem CID87291199
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(E)-5-methoxy-4,6-dimethylhept-3-en-2-one
SMILESCOC(/C(C)=C/C(C)=O)C(C)C
InChIInChI=1S/C10H18O2/c1-7(2)10(12-5)8(3)6-9(4)11/h6-7,10H,1-5H3/b8-6+
InChIKeyJDPVBENNGRNFCU-SOFGYWHQSA-N
XLogP2.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.19
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-4,8-dimethylnon-3-en-2-one
CID 87291238
methyl [(E)-4-oxopent-2-en-2-yl] carbonate
CID 10351945
(Z)-4-bis[[(Z)-4-oxopent-2-en-2-yl]oxy]gallanyloxypent-3-en-2-one
CID 16717626
[(Z)-4-oxopent-2-en-2-yl] hypoiodite
CID 89073208
4-methoxy-5-methylhexan-3-one
CID 83225971
(E)-5-methoxy-4-methyldec-3-en-2-one
CID 87291179
CID 140513856
CID 140513856
4-methoxy-5-methyl-3-oxohexanoic acid
CID 134207966
(E)-4,5-dimethyloct-3-en-2-one
CID 87291379
3,4-dimethoxyhexane-2,5-dione;molecular iodine
CID 162151114
dimethyl 2-[[(2S)-2-acetyloxy-3-methylbutanoyl]amino]propanedioate
CID 10968213
5-methoxy-4,5-dimethylhex-3-en-2-one
CID 91074265

Frequently Asked Questions

What is the IUPAC name of (E)-5-methoxy-4,6-dimethylhept-3-en-2-one?
The IUPAC name of (E)-5-methoxy-4,6-dimethylhept-3-en-2-one (CID 87291199) is (E)-5-methoxy-4,6-dimethylhept-3-en-2-one.
What is the SMILES notation for (E)-5-methoxy-4,6-dimethylhept-3-en-2-one?
The canonical SMILES for (E)-5-methoxy-4,6-dimethylhept-3-en-2-one is COC(/C(C)=C/C(C)=O)C(C)C.
What is the InChIKey of (E)-5-methoxy-4,6-dimethylhept-3-en-2-one?
The InChIKey is JDPVBENNGRNFCU-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H18O2/c1-7(2)10(12-5)8(3)6-9(4)11/h6-7,10H,1-5H3/b8-6+.
What are the key properties of (E)-5-methoxy-4,6-dimethylhept-3-en-2-one?
(E)-5-methoxy-4,6-dimethylhept-3-en-2-one has a molecular weight of 170.25 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methoxy-4,6-dimethylhept-3-en-2-one is sourced from PubChem (CID 87291199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).