2-benzylcyclobut-2-ene-1-carbaldehyde

C12H12O — CID 174758677

IUPAC2-benzylcyclobut-2-ene-1-carbaldehyde
SMILESO=CC1CC=C1Cc1ccccc1
InChIInChI=1S/C12H12O/c13-9-12-7-6-11(12)8-10-4-2-1-3-5-10/h1-6,9,12H,7-8H2
InChIKeyYXSCQWRJPYBRIM-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.37
Rot. Bonds3

About 2-benzylcyclobut-2-ene-1-carbaldehyde

2-benzylcyclobut-2-ene-1-carbaldehyde (PubChem CID 174758677) has the molecular formula C12H12O and a molecular weight of 172.23 g/mol. Its IUPAC name is 2-benzylcyclobut-2-ene-1-carbaldehyde.

Molecular Properties

Compound Name2-benzylcyclobut-2-ene-1-carbaldehyde
PubChem CID174758677
Molecular FormulaC12H12O
Molecular Weight172.23 g/mol
Exact Mass172.09
IUPAC Name2-benzylcyclobut-2-ene-1-carbaldehyde
SMILESO=CC1CC=C1Cc1ccccc1
InChIInChI=1S/C12H12O/c13-9-12-7-6-11(12)8-10-4-2-1-3-5-10/h1-6,9,12H,7-8H2
InChIKeyYXSCQWRJPYBRIM-UHFFFAOYSA-N
XLogP2.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2-benzylcyclobut-2-en-1-yl)benzene
CID 174460229
2,5-dibenzylbicyclo[2.2.1]hepta-2,5-diene
CID 72751281
phenyl(113C)methylbenzene
CID 11194569
1-(2-benzylcyclobut-2-en-1-yl)-3-iodobenzene
CID 174799913
1-benzyl-4-oxopiperidine-3-carbaldehyde
CID 88586790
2-benzylcycloprop-2-en-1-ol
CID 18539682
benzylbenzene;methoxymethane
CID 161110966
potassium;benzylbenzene;hydride
CID 173011788
N-cyclohexyl-N-(2-phenylethyl)formamide
CID 87224609
[(2S)-oxiran-2-yl]methyl 2-(4-benzylphenyl)acetate
CID 56950595
benzylbenzene;ethane;methoxymethane
CID 159187560
N-methylmethanamine;2-phenylacetaldehyde
CID 175168726

Frequently Asked Questions

What is the IUPAC name of 2-benzylcyclobut-2-ene-1-carbaldehyde?
The IUPAC name of 2-benzylcyclobut-2-ene-1-carbaldehyde (CID 174758677) is 2-benzylcyclobut-2-ene-1-carbaldehyde.
What is the SMILES notation for 2-benzylcyclobut-2-ene-1-carbaldehyde?
The canonical SMILES for 2-benzylcyclobut-2-ene-1-carbaldehyde is O=CC1CC=C1Cc1ccccc1.
What is the InChIKey of 2-benzylcyclobut-2-ene-1-carbaldehyde?
The InChIKey is YXSCQWRJPYBRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O/c13-9-12-7-6-11(12)8-10-4-2-1-3-5-10/h1-6,9,12H,7-8H2.
What are the key properties of 2-benzylcyclobut-2-ene-1-carbaldehyde?
2-benzylcyclobut-2-ene-1-carbaldehyde has a molecular weight of 172.23 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylcyclobut-2-ene-1-carbaldehyde is sourced from PubChem (CID 174758677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).