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

C13H24O2 — CID 5366349

IUPAC(E)-8-methoxy-5,5,8-trimethylnon-3-en-2-one
SMILESCOC(C)(C)CCC(C)(C)/C=C/C(C)=O
InChIInChI=1S/C13H24O2/c1-11(14)7-8-12(2,3)9-10-13(4,5)15-6/h7-8H,9-10H2,1-6H3/b8-7+
InChIKeyNKMVIWTXTUXINS-BQYQJAHWSA-N
MW212.33 g/mol
LogP3.36
Rot. Bonds6

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

(E)-8-methoxy-5,5,8-trimethylnon-3-en-2-one (PubChem CID 5366349) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is (E)-8-methoxy-5,5,8-trimethylnon-3-en-2-one.

Molecular Properties

Compound Name(E)-8-methoxy-5,5,8-trimethylnon-3-en-2-one
PubChem CID5366349
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name(E)-8-methoxy-5,5,8-trimethylnon-3-en-2-one
SMILESCOC(C)(C)CCC(C)(C)/C=C/C(C)=O
InChIInChI=1S/C13H24O2/c1-11(14)7-8-12(2,3)9-10-13(4,5)15-6/h7-8H,9-10H2,1-6H3/b8-7+
InChIKeyNKMVIWTXTUXINS-BQYQJAHWSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.36
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

4-Butyl-4-methoxycyclohexa-2,5-dien-1-one
CID 14764289
5-10-Methoxy-2,7,7,10-tetramethylundeca-2,5-dien-4-one
CID 5366480
(E)-8-hydroxy-5,5,8-trimethylnon-3-en-2-one
CID 21632299
(Z)-8-methoxy-5,5,8-trimethylnon-3-en-2-one
CID 21632303
(E)-5-methoxy-5-methylnon-3-en-2-one
CID 87290971
(E)-5-methoxy-5,8-dimethylnon-3-en-2-one
CID 87291674
5-Methoxy-5-methylnon-3-en-2-one
CID 90762636
5-Methoxy-5,8-dimethylnon-3-en-2-one
CID 91363174
2-(2-Methylhexan-2-yl)pyran-4-one
CID 91364714
(Z)-5,5-dimethylnon-3-en-2-one
CID 143960256
(E)-7-methoxy-7-methyloct-2-enal
CID 10630994
Methyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]oxidanium
CID 11051263

Frequently Asked Questions

What is the IUPAC name of (E)-8-methoxy-5,5,8-trimethylnon-3-en-2-one?
The IUPAC name of (E)-8-methoxy-5,5,8-trimethylnon-3-en-2-one (CID 5366349) is (E)-8-methoxy-5,5,8-trimethylnon-3-en-2-one.
What is the SMILES notation for (E)-8-methoxy-5,5,8-trimethylnon-3-en-2-one?
The canonical SMILES for (E)-8-methoxy-5,5,8-trimethylnon-3-en-2-one is COC(C)(C)CCC(C)(C)/C=C/C(C)=O.
What is the InChIKey of (E)-8-methoxy-5,5,8-trimethylnon-3-en-2-one?
The InChIKey is NKMVIWTXTUXINS-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H24O2/c1-11(14)7-8-12(2,3)9-10-13(4,5)15-6/h7-8H,9-10H2,1-6H3/b8-7+.
What are the key properties of (E)-8-methoxy-5,5,8-trimethylnon-3-en-2-one?
(E)-8-methoxy-5,5,8-trimethylnon-3-en-2-one has a molecular weight of 212.33 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8-methoxy-5,5,8-trimethylnon-3-en-2-one is sourced from PubChem (CID 5366349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).