2-cyclobut-2-en-1-ylethylbenzene

C12H14 — CID 121007170

IUPAC2-cyclobut-2-en-1-ylethylbenzene
SMILESC1=CC(CCc2ccccc2)C1
InChIInChI=1S/C12H14/c1-2-5-11(6-3-1)9-10-12-7-4-8-12/h1-7,12H,8-10H2
InChIKeyITMINNIEIYCHKJ-UHFFFAOYSA-N
MW158.24 g/mol
LogP3.20
Rot. Bonds3

About 2-cyclobut-2-en-1-ylethylbenzene

2-cyclobut-2-en-1-ylethylbenzene (PubChem CID 121007170) has the molecular formula C12H14 and a molecular weight of 158.24 g/mol. Its IUPAC name is 2-cyclobut-2-en-1-ylethylbenzene.

Molecular Properties

Compound Name2-cyclobut-2-en-1-ylethylbenzene
PubChem CID121007170
Molecular FormulaC12H14
Molecular Weight158.24 g/mol
Exact Mass158.11
IUPAC Name2-cyclobut-2-en-1-ylethylbenzene
SMILESC1=CC(CCc2ccccc2)C1
InChIInChI=1S/C12H14/c1-2-5-11(6-3-1)9-10-12-7-4-8-12/h1-7,12H,8-10H2
InChIKeyITMINNIEIYCHKJ-UHFFFAOYSA-N
XLogP3.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 102587437
2,5-bis(2-phenylethyl)-2,5-dihydrofuran
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2-(2-phenylethyl)-2,5-dihydrofuran
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benzene;2-phenylethylbenzene
CID 18982764
(2S,5S)-2,5-bis(2-phenylethyl)oxolane
CID 11108749
2-(2-methylcyclopropyl)ethylbenzene
CID 15532829
2-phenylethylcyclooctane
CID 54073487
(2S,6R)-6-[(4-bromophenyl)methyl]-2-(2-phenylethyl)-3,6-dihydro-2H-pyran
CID 56837860
2-(3-bromocyclopentyl)ethylbenzene
CID 64506703
2-(4-butylcyclohexyl)ethylbenzene
CID 19899703
2-(2-phenylethyl)oxetane
CID 13354102
bicyclo[2.2.1]hepta-2,5-diene;propylbenzene
CID 175311370

Frequently Asked Questions

What is the IUPAC name of 2-cyclobut-2-en-1-ylethylbenzene?
The IUPAC name of 2-cyclobut-2-en-1-ylethylbenzene (CID 121007170) is 2-cyclobut-2-en-1-ylethylbenzene.
What is the SMILES notation for 2-cyclobut-2-en-1-ylethylbenzene?
The canonical SMILES for 2-cyclobut-2-en-1-ylethylbenzene is C1=CC(CCc2ccccc2)C1.
What is the InChIKey of 2-cyclobut-2-en-1-ylethylbenzene?
The InChIKey is ITMINNIEIYCHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14/c1-2-5-11(6-3-1)9-10-12-7-4-8-12/h1-7,12H,8-10H2.
What are the key properties of 2-cyclobut-2-en-1-ylethylbenzene?
2-cyclobut-2-en-1-ylethylbenzene has a molecular weight of 158.24 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobut-2-en-1-ylethylbenzene is sourced from PubChem (CID 121007170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).