(3E)-3-methoxy-2,5-dimethylhexa-1,3,5-trien-1-one

C9H12O2 — CID 134894887

IUPAC(3E)-3-methoxy-2,5-dimethylhexa-1,3,5-trien-1-one
SMILESC=C(C)/C=C(/OC)C(C)=C=O
InChIInChI=1S/C9H12O2/c1-7(2)5-9(11-4)8(3)6-10/h5H,1H2,2-4H3/b9-5+
InChIKeySOFZDYIHKZDVEZ-WEVVVXLNSA-N
MW152.19 g/mol
LogP1.87
Rot. Bonds3

About (3E)-3-methoxy-2,5-dimethylhexa-1,3,5-trien-1-one

(3E)-3-methoxy-2,5-dimethylhexa-1,3,5-trien-1-one (PubChem CID 134894887) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (3E)-3-methoxy-2,5-dimethylhexa-1,3,5-trien-1-one.

Molecular Properties

Compound Name(3E)-3-methoxy-2,5-dimethylhexa-1,3,5-trien-1-one
PubChem CID134894887
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(3E)-3-methoxy-2,5-dimethylhexa-1,3,5-trien-1-one
SMILESC=C(C)/C=C(/OC)C(C)=C=O
InChIInChI=1S/C9H12O2/c1-7(2)5-9(11-4)8(3)6-10/h5H,1H2,2-4H3/b9-5+
InChIKeySOFZDYIHKZDVEZ-WEVVVXLNSA-N
XLogP1.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Lithium 1-methoxy-3,5-dimethylbenzene-4-ide
CID 14943724
2-Fluoro-5-methoxy-4-methylhepta-1,3,5-triene
CID 123272230
3-Fluoro-5-methoxy-2-methylhepta-1,3,5-triene
CID 123797230
(3Z,5Z)-4-fluoro-3-methoxy-2-methylhepta-1,3,5-triene
CID 126636645
(3E,5E)-3-fluoro-5-methoxy-2,4-dimethylhepta-1,3,5-triene
CID 142861189
(2Z,4Z)-5-fluoro-4-methoxy-3-methylhepta-2,4-diene
CID 143035409
(3E)-5-fluoro-3-methoxy-2-methylhexa-1,3,5-triene
CID 143319964
(3E,5E)-4-fluoro-5-methoxy-2-methylhepta-1,3,5-triene
CID 143876397
(3Z,5Z)-4-fluoro-3-methoxy-2,5-dimethylhepta-1,3,5-triene
CID 144028424
(3Z)-3-fluoro-4-methoxy-2-methylhexa-1,3,5-triene
CID 144298296
(3E)-2-fluoro-3-methoxy-5-methylhexa-1,3,5-triene
CID 144958475
2,4-Dimethoxy-6-methylphenylmagnesium bromide
CID 10967081

Frequently Asked Questions

What is the IUPAC name of (3E)-3-methoxy-2,5-dimethylhexa-1,3,5-trien-1-one?
The IUPAC name of (3E)-3-methoxy-2,5-dimethylhexa-1,3,5-trien-1-one (CID 134894887) is (3E)-3-methoxy-2,5-dimethylhexa-1,3,5-trien-1-one.
What is the SMILES notation for (3E)-3-methoxy-2,5-dimethylhexa-1,3,5-trien-1-one?
The canonical SMILES for (3E)-3-methoxy-2,5-dimethylhexa-1,3,5-trien-1-one is C=C(C)/C=C(/OC)C(C)=C=O.
What is the InChIKey of (3E)-3-methoxy-2,5-dimethylhexa-1,3,5-trien-1-one?
The InChIKey is SOFZDYIHKZDVEZ-WEVVVXLNSA-N. The full InChI is InChI=1S/C9H12O2/c1-7(2)5-9(11-4)8(3)6-10/h5H,1H2,2-4H3/b9-5+.
What are the key properties of (3E)-3-methoxy-2,5-dimethylhexa-1,3,5-trien-1-one?
(3E)-3-methoxy-2,5-dimethylhexa-1,3,5-trien-1-one has a molecular weight of 152.19 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-methoxy-2,5-dimethylhexa-1,3,5-trien-1-one is sourced from PubChem (CID 134894887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).