(4E,6E)-1-(3-methoxyphenyl)deca-4,6-dien-3-one

C17H22O2 — CID 143491361

IUPAC(4E,6E)-1-(3-methoxyphenyl)deca-4,6-dien-3-one
SMILESCCC/C=C/C=C/C(=O)CCc1cccc(OC)c1
InChIInChI=1S/C17H22O2/c1-3-4-5-6-7-10-16(18)13-12-15-9-8-11-17(14-15)19-2/h5-11,14H,3-4,12-13H2,1-2H3/b6-5+,10-7+
InChIKeyIOLPLGMSWLAWGI-WEYXYWBQSA-N
MW258.36 g/mol
LogP4.11
Rot. Bonds8

About (4E,6E)-1-(3-methoxyphenyl)deca-4,6-dien-3-one

(4E,6E)-1-(3-methoxyphenyl)deca-4,6-dien-3-one (PubChem CID 143491361) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is (4E,6E)-1-(3-methoxyphenyl)deca-4,6-dien-3-one.

Molecular Properties

Compound Name(4E,6E)-1-(3-methoxyphenyl)deca-4,6-dien-3-one
PubChem CID143491361
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name(4E,6E)-1-(3-methoxyphenyl)deca-4,6-dien-3-one
SMILESCCC/C=C/C=C/C(=O)CCc1cccc(OC)c1
InChIInChI=1S/C17H22O2/c1-3-4-5-6-7-10-16(18)13-12-15-9-8-11-17(14-15)19-2/h5-11,14H,3-4,12-13H2,1-2H3/b6-5+,10-7+
InChIKeyIOLPLGMSWLAWGI-WEYXYWBQSA-N
XLogP4.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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1-(2,6-dimethylphenyl)-3-(3-methoxyphenyl)propan-1-one
CID 24725838
propan-2-yl 3-(3-methoxyphenyl)propanoate
CID 14043098
4-(3-methoxyphenyl)-1-(methylamino)butan-2-one
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Frequently Asked Questions

What is the IUPAC name of (4E,6E)-1-(3-methoxyphenyl)deca-4,6-dien-3-one?
The IUPAC name of (4E,6E)-1-(3-methoxyphenyl)deca-4,6-dien-3-one (CID 143491361) is (4E,6E)-1-(3-methoxyphenyl)deca-4,6-dien-3-one.
What is the SMILES notation for (4E,6E)-1-(3-methoxyphenyl)deca-4,6-dien-3-one?
The canonical SMILES for (4E,6E)-1-(3-methoxyphenyl)deca-4,6-dien-3-one is CCC/C=C/C=C/C(=O)CCc1cccc(OC)c1.
What is the InChIKey of (4E,6E)-1-(3-methoxyphenyl)deca-4,6-dien-3-one?
The InChIKey is IOLPLGMSWLAWGI-WEYXYWBQSA-N. The full InChI is InChI=1S/C17H22O2/c1-3-4-5-6-7-10-16(18)13-12-15-9-8-11-17(14-15)19-2/h5-11,14H,3-4,12-13H2,1-2H3/b6-5+,10-7+.
What are the key properties of (4E,6E)-1-(3-methoxyphenyl)deca-4,6-dien-3-one?
(4E,6E)-1-(3-methoxyphenyl)deca-4,6-dien-3-one has a molecular weight of 258.36 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-1-(3-methoxyphenyl)deca-4,6-dien-3-one is sourced from PubChem (CID 143491361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).