[(1E)-1-ethoxybuta-1,3-dienyl]benzene

C12H14O — CID 10487466

IUPAC[(1E)-1-ethoxybuta-1,3-dienyl]benzene
SMILESC=C/C=C(/OCC)c1ccccc1
InChIInChI=1S/C12H14O/c1-3-8-12(13-4-2)11-9-6-5-7-10-11/h3,5-10H,1,4H2,2H3/b12-8+
InChIKeyHQACBXRIEDYYIN-XYOKQWHBSA-N
MW174.24 g/mol
LogP3.25
Rot. Bonds4

About [(1E)-1-ethoxybuta-1,3-dienyl]benzene

[(1E)-1-ethoxybuta-1,3-dienyl]benzene (PubChem CID 10487466) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is [(1E)-1-ethoxybuta-1,3-dienyl]benzene.

Molecular Properties

Compound Name[(1E)-1-ethoxybuta-1,3-dienyl]benzene
PubChem CID10487466
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name[(1E)-1-ethoxybuta-1,3-dienyl]benzene
SMILESC=C/C=C(/OCC)c1ccccc1
InChIInChI=1S/C12H14O/c1-3-8-12(13-4-2)11-9-6-5-7-10-11/h3,5-10H,1,4H2,2H3/b12-8+
InChIKeyHQACBXRIEDYYIN-XYOKQWHBSA-N
XLogP3.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 53.25
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

[(1E)-1-ethoxy-3-methylbuta-1,3-dienyl]benzene
CID 10559531
[(Z)-1-ethoxy-2-phenylethenyl]benzene
CID 12610888
[(1Z)-1-phenylbuta-1,3-dienyl] acetate
CID 141420834
[(E)-1-ethoxy-2-methylsulfinylethenyl]benzene
CID 121219020
3-ethoxy-3-phenylprop-2-enenitrile
CID 86091715
1-methyl-1-[(1E)-1-phenylbuta-1,3-dienyl]hydrazine
CID 89298001
(1S,2E)-2-ethoxy-1-phenylpenta-2,4-dien-1-amine
CID 51357770
ethyl 2-benzoyl-3-methylpent-4-enoate
CID 11447973
ethyl (E)-3-methoxy-3-phenylprop-2-enoate
CID 68584261
[(3E,5Z)-5-ethylhepta-1,3,5-trien-4-yl]benzene
CID 142040611
(3Z,5Z)-5-phenylocta-3,5,7-trien-3-ol
CID 142021955
carbon monoxide;[ethoxy(phenyl)methylidene]chromium
CID 11369238

Frequently Asked Questions

What is the IUPAC name of [(1E)-1-ethoxybuta-1,3-dienyl]benzene?
The IUPAC name of [(1E)-1-ethoxybuta-1,3-dienyl]benzene (CID 10487466) is [(1E)-1-ethoxybuta-1,3-dienyl]benzene.
What is the SMILES notation for [(1E)-1-ethoxybuta-1,3-dienyl]benzene?
The canonical SMILES for [(1E)-1-ethoxybuta-1,3-dienyl]benzene is C=C/C=C(/OCC)c1ccccc1.
What is the InChIKey of [(1E)-1-ethoxybuta-1,3-dienyl]benzene?
The InChIKey is HQACBXRIEDYYIN-XYOKQWHBSA-N. The full InChI is InChI=1S/C12H14O/c1-3-8-12(13-4-2)11-9-6-5-7-10-11/h3,5-10H,1,4H2,2H3/b12-8+.
What are the key properties of [(1E)-1-ethoxybuta-1,3-dienyl]benzene?
[(1E)-1-ethoxybuta-1,3-dienyl]benzene has a molecular weight of 174.24 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-1-ethoxybuta-1,3-dienyl]benzene is sourced from PubChem (CID 10487466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).