[(E)-2-butoxyethenyl]benzene

C12H16O — CID 10464846

IUPAC[(E)-2-butoxyethenyl]benzene
SMILESCCCCO/C=C/c1ccccc1
InChIInChI=1S/C12H16O/c1-2-3-10-13-11-9-12-7-5-4-6-8-12/h4-9,11H,2-3,10H2,1H3/b11-9+
InChIKeyHXLLCROMVONRRO-PKNBQFBNSA-N
MW176.26 g/mol
LogP3.47
Rot. Bonds5

About [(E)-2-butoxyethenyl]benzene

[(E)-2-butoxyethenyl]benzene (PubChem CID 10464846) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is [(E)-2-butoxyethenyl]benzene.

Molecular Properties

Compound Name[(E)-2-butoxyethenyl]benzene
PubChem CID10464846
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name[(E)-2-butoxyethenyl]benzene
SMILESCCCCO/C=C/c1ccccc1
InChIInChI=1S/C12H16O/c1-2-3-10-13-11-9-12-7-5-4-6-8-12/h4-9,11H,2-3,10H2,1H3/b11-9+
InChIKeyHXLLCROMVONRRO-PKNBQFBNSA-N
XLogP3.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-butoxyethenyl]benzene?
The IUPAC name of [(E)-2-butoxyethenyl]benzene (CID 10464846) is [(E)-2-butoxyethenyl]benzene.
What is the SMILES notation for [(E)-2-butoxyethenyl]benzene?
The canonical SMILES for [(E)-2-butoxyethenyl]benzene is CCCCO/C=C/c1ccccc1.
What is the InChIKey of [(E)-2-butoxyethenyl]benzene?
The InChIKey is HXLLCROMVONRRO-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H16O/c1-2-3-10-13-11-9-12-7-5-4-6-8-12/h4-9,11H,2-3,10H2,1H3/b11-9+.
What are the key properties of [(E)-2-butoxyethenyl]benzene?
[(E)-2-butoxyethenyl]benzene has a molecular weight of 176.26 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-butoxyethenyl]benzene is sourced from PubChem (CID 10464846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).