1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]ethanone

C15H16O2 — CID 139496919

IUPAC1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]ethanone
SMILESC=C/C=C(\C=C/C)Oc1ccc(C(C)=O)cc1
InChIInChI=1S/C15H16O2/c1-4-6-14(7-5-2)17-15-10-8-13(9-11-15)12(3)16/h4-11H,1H2,2-3H3/b7-5-,14-6+
InChIKeyQLMIQIRLXXAEMY-CYMBIFCZSA-N
MW228.29 g/mol
LogP3.91
Rot. Bonds5

About 1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]ethanone

1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]ethanone (PubChem CID 139496919) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]ethanone
PubChem CID139496919
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]ethanone
SMILESC=C/C=C(\C=C/C)Oc1ccc(C(C)=O)cc1
InChIInChI=1S/C15H16O2/c1-4-6-14(7-5-2)17-15-10-8-13(9-11-15)12(3)16/h4-11H,1H2,2-3H3/b7-5-,14-6+
InChIKeyQLMIQIRLXXAEMY-CYMBIFCZSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoate
CID 143301485
[(3E)-hepta-1,3,5-trien-4-yl]oxybenzene
CID 142809122
ethane;4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1,2-dimethylbenzene
CID 143523190
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-4-[2-(4-methoxyphenyl)butan-2-yl]benzene
CID 143671563
(4-acetylphenyl) but-3-enoate
CID 139889155
1-(4-ethenoxyphenyl)ethanone
CID 14448263
[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]-[(1Z,3E)-3-pyridin-4-ylpenta-1,3-dienyl]azanium
CID 144980116
N-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoyl]-3H-benzimidazol-5-yl]methanesulfonamide
CID 142062532
1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyphenyl]benzene
CID 166945579
[4-[4-[(E)-but-2-enoyl]oxybenzoyl]phenyl] (E)-but-2-enoate
CID 6263942
[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl] 2-fluoro-2,3,3-trimethylbutanoate
CID 144561317
1-methyl-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]oxybenzene
CID 143659600

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]ethanone?
The IUPAC name of 1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]ethanone (CID 139496919) is 1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]ethanone?
The canonical SMILES for 1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]ethanone is C=C/C=C(\C=C/C)Oc1ccc(C(C)=O)cc1.
What is the InChIKey of 1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]ethanone?
The InChIKey is QLMIQIRLXXAEMY-CYMBIFCZSA-N. The full InChI is InChI=1S/C15H16O2/c1-4-6-14(7-5-2)17-15-10-8-13(9-11-15)12(3)16/h4-11H,1H2,2-3H3/b7-5-,14-6+.
What are the key properties of 1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]ethanone?
1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]ethanone has a molecular weight of 228.29 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]ethanone is sourced from PubChem (CID 139496919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).