[(3E)-hepta-1,3,5-trien-4-yl]oxybenzene

C13H14O — CID 142809122

IUPAC[(3E)-hepta-1,3,5-trien-4-yl]oxybenzene
SMILESC=C/C=C(\C=CC)Oc1ccccc1
InChIInChI=1S/C13H14O/c1-3-8-12(9-4-2)14-13-10-6-5-7-11-13/h3-11H,1H2,2H3/b9-4?,12-8+
InChIKeyRAPGKUBLBFBIEG-FUOPGCFSSA-N
MW186.25 g/mol
LogP3.71
Rot. Bonds4

About [(3E)-hepta-1,3,5-trien-4-yl]oxybenzene

[(3E)-hepta-1,3,5-trien-4-yl]oxybenzene (PubChem CID 142809122) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is [(3E)-hepta-1,3,5-trien-4-yl]oxybenzene.

Molecular Properties

Compound Name[(3E)-hepta-1,3,5-trien-4-yl]oxybenzene
PubChem CID142809122
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name[(3E)-hepta-1,3,5-trien-4-yl]oxybenzene
SMILESC=C/C=C(\C=CC)Oc1ccccc1
InChIInChI=1S/C13H14O/c1-3-8-12(9-4-2)14-13-10-6-5-7-11-13/h3-11H,1H2,2H3/b9-4?,12-8+
InChIKeyRAPGKUBLBFBIEG-FUOPGCFSSA-N
XLogP3.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]ethanone
CID 139496919
1-[(2E,4Z)-hexa-2,4-dien-3-yl]oxy-4-phenoxybenzene
CID 167082780
ethane;4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1,2-dimethylbenzene
CID 143523190
[(3E,5Z)-hepta-1,3,5-trien-4-yl] [(3E,5Z)-octa-1,3,5,7-tetraen-4-yl] phenyl phosphate
CID 130346897
ethyl 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoate
CID 143301485
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-4-[2-(4-methoxyphenyl)butan-2-yl]benzene
CID 143671563
ethane;[(2E,4Z)-hexa-2,4-dien-3-yl]-[(2Z,4E)-4-(4-methylphenoxy)hepta-2,4,6-trienyl]-phenylsulfanium
CID 142964964
phenyl (Z)-N-ethenylbut-2-enimidate
CID 142437347
ethane;(3E)-3-phenoxyhexa-1,3,5-trien-2-ol
CID 143422244
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
1-methyl-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]oxybenzene
CID 143659600
[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]-[(1Z,3E)-3-pyridin-4-ylpenta-1,3-dienyl]azanium
CID 144980116

Frequently Asked Questions

What is the IUPAC name of [(3E)-hepta-1,3,5-trien-4-yl]oxybenzene?
The IUPAC name of [(3E)-hepta-1,3,5-trien-4-yl]oxybenzene (CID 142809122) is [(3E)-hepta-1,3,5-trien-4-yl]oxybenzene.
What is the SMILES notation for [(3E)-hepta-1,3,5-trien-4-yl]oxybenzene?
The canonical SMILES for [(3E)-hepta-1,3,5-trien-4-yl]oxybenzene is C=C/C=C(\C=CC)Oc1ccccc1.
What is the InChIKey of [(3E)-hepta-1,3,5-trien-4-yl]oxybenzene?
The InChIKey is RAPGKUBLBFBIEG-FUOPGCFSSA-N. The full InChI is InChI=1S/C13H14O/c1-3-8-12(9-4-2)14-13-10-6-5-7-11-13/h3-11H,1H2,2H3/b9-4?,12-8+.
What are the key properties of [(3E)-hepta-1,3,5-trien-4-yl]oxybenzene?
[(3E)-hepta-1,3,5-trien-4-yl]oxybenzene has a molecular weight of 186.25 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-hepta-1,3,5-trien-4-yl]oxybenzene is sourced from PubChem (CID 142809122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).