pentan-2-ylidenecyclobutane

C9H16 — CID 123226860

IUPACpentan-2-ylidenecyclobutane
SMILESCCCC(C)=C1CCC1
InChIInChI=1S/C9H16/c1-3-5-8(2)9-6-4-7-9/h3-7H2,1-2H3
InChIKeyKTFMZVYMCIGIQN-UHFFFAOYSA-N
MW124.23 g/mol
LogP3.29
Rot. Bonds2

About pentan-2-ylidenecyclobutane

pentan-2-ylidenecyclobutane (PubChem CID 123226860) has the molecular formula C9H16 and a molecular weight of 124.23 g/mol. Its IUPAC name is pentan-2-ylidenecyclobutane.

Molecular Properties

Compound Namepentan-2-ylidenecyclobutane
PubChem CID123226860
Molecular FormulaC9H16
Molecular Weight124.23 g/mol
Exact Mass124.13
IUPAC Namepentan-2-ylidenecyclobutane
SMILESCCCC(C)=C1CCC1
InChIInChI=1S/C9H16/c1-3-5-8(2)9-6-4-7-9/h3-7H2,1-2H3
InChIKeyKTFMZVYMCIGIQN-UHFFFAOYSA-N
XLogP3.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.23
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentan-2-ylidenecyclobutane?
The IUPAC name of pentan-2-ylidenecyclobutane (CID 123226860) is pentan-2-ylidenecyclobutane.
What is the SMILES notation for pentan-2-ylidenecyclobutane?
The canonical SMILES for pentan-2-ylidenecyclobutane is CCCC(C)=C1CCC1.
What is the InChIKey of pentan-2-ylidenecyclobutane?
The InChIKey is KTFMZVYMCIGIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16/c1-3-5-8(2)9-6-4-7-9/h3-7H2,1-2H3.
What are the key properties of pentan-2-ylidenecyclobutane?
pentan-2-ylidenecyclobutane has a molecular weight of 124.23 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-ylidenecyclobutane is sourced from PubChem (CID 123226860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).