1-(cyclobutylidenemethyl)-4-ethynylbenzene

C13H12 — CID 153380717

IUPAC1-(cyclobutylidenemethyl)-4-ethynylbenzene
SMILESC#Cc1ccc(C=C2CCC2)cc1
InChIInChI=1S/C13H12/c1-2-11-6-8-13(9-7-11)10-12-4-3-5-12/h1,6-10H,3-5H2
InChIKeyYDMWVDSSTZJPPI-UHFFFAOYSA-N
MW168.24 g/mol
LogP3.24
Rot. Bonds1

About 1-(cyclobutylidenemethyl)-4-ethynylbenzene

1-(cyclobutylidenemethyl)-4-ethynylbenzene (PubChem CID 153380717) has the molecular formula C13H12 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-(cyclobutylidenemethyl)-4-ethynylbenzene.

Molecular Properties

Compound Name1-(cyclobutylidenemethyl)-4-ethynylbenzene
PubChem CID153380717
Molecular FormulaC13H12
Molecular Weight168.24 g/mol
Exact Mass168.09
IUPAC Name1-(cyclobutylidenemethyl)-4-ethynylbenzene
SMILESC#Cc1ccc(C=C2CCC2)cc1
InChIInChI=1S/C13H12/c1-2-11-6-8-13(9-7-11)10-12-4-3-5-12/h1,6-10H,3-5H2
InChIKeyYDMWVDSSTZJPPI-UHFFFAOYSA-N
XLogP3.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylidenemethyl)-4-ethynylbenzene?
The IUPAC name of 1-(cyclobutylidenemethyl)-4-ethynylbenzene (CID 153380717) is 1-(cyclobutylidenemethyl)-4-ethynylbenzene.
What is the SMILES notation for 1-(cyclobutylidenemethyl)-4-ethynylbenzene?
The canonical SMILES for 1-(cyclobutylidenemethyl)-4-ethynylbenzene is C#Cc1ccc(C=C2CCC2)cc1.
What is the InChIKey of 1-(cyclobutylidenemethyl)-4-ethynylbenzene?
The InChIKey is YDMWVDSSTZJPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12/c1-2-11-6-8-13(9-7-11)10-12-4-3-5-12/h1,6-10H,3-5H2.
What are the key properties of 1-(cyclobutylidenemethyl)-4-ethynylbenzene?
1-(cyclobutylidenemethyl)-4-ethynylbenzene has a molecular weight of 168.24 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylidenemethyl)-4-ethynylbenzene is sourced from PubChem (CID 153380717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).