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

C12H22O2 — CID 15747680

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

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

(E)-8-methoxy-4,8-dimethylnon-3-en-2-one (PubChem CID 15747680) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (E)-8-methoxy-4,8-dimethylnon-3-en-2-one.

Molecular Properties

Compound Name(E)-8-methoxy-4,8-dimethylnon-3-en-2-one
PubChem CID15747680
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(E)-8-methoxy-4,8-dimethylnon-3-en-2-one
SMILESCOC(C)(C)CCC/C(C)=C/C(C)=O
InChIInChI=1S/C12H22O2/c1-10(9-11(2)13)7-6-8-12(3,4)14-5/h9H,6-8H2,1-5H3/b10-9+
InChIKeyWBBUZRAXPYSOGI-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

Xygmrlgrlaprjj-cmdggobgsa-
CID 15747679
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(3E,7E)-10-(3,3-Dimethyl-2-oxiranyl)-4,8-dimethyl-3,7-decadien-2-one
CID 5367553
Wbbuzraxpysogi-ktkrtigzsa-
CID 15747681
(E)-7-methoxy-3,7-dimethyloct-2-enal
CID 14038266
(E)-9-ethoxy-5,9-dimethyldec-3-en-2-one
CID 21522210
(4E,6E)-12-methoxy-5,9,12-trimethyltrideca-4,6-dien-3-one
CID 21558059
1-(2,2,6,6-Tetramethyldihydro-2H-pyran-4(3H)-ylidene)-2-propanone
CID 22965736
7-Methoxy-3,7-dimethyloct-2-enal
CID 53650668
9-Ethoxy-5,9-dimethyldec-3-en-2-one
CID 53833077
10-Methoxy-6,10-dimethyl-5-undecene-2-one
CID 53966525
12-Methoxy-5,9,12-trimethyltrideca-4,6-dien-3-one
CID 54232249

Frequently Asked Questions

What is the IUPAC name of (E)-8-methoxy-4,8-dimethylnon-3-en-2-one?
The IUPAC name of (E)-8-methoxy-4,8-dimethylnon-3-en-2-one (CID 15747680) is (E)-8-methoxy-4,8-dimethylnon-3-en-2-one.
What is the SMILES notation for (E)-8-methoxy-4,8-dimethylnon-3-en-2-one?
The canonical SMILES for (E)-8-methoxy-4,8-dimethylnon-3-en-2-one is COC(C)(C)CCC/C(C)=C/C(C)=O.
What is the InChIKey of (E)-8-methoxy-4,8-dimethylnon-3-en-2-one?
The InChIKey is WBBUZRAXPYSOGI-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H22O2/c1-10(9-11(2)13)7-6-8-12(3,4)14-5/h9H,6-8H2,1-5H3/b10-9+.
What are the key properties of (E)-8-methoxy-4,8-dimethylnon-3-en-2-one?
(E)-8-methoxy-4,8-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)-8-methoxy-4,8-dimethylnon-3-en-2-one is sourced from PubChem (CID 15747680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).