pentan-3-ylcyclobutane

C9H18 — CID 54486599

IUPACpentan-3-ylcyclobutane
SMILESCCC(CC)C1CCC1
InChIInChI=1S/C9H18/c1-3-8(4-2)9-6-5-7-9/h8-9H,3-7H2,1-2H3
InChIKeyGREXTNKKCQGJEO-UHFFFAOYSA-N
MW126.24 g/mol
LogP3.22
Rot. Bonds3

About pentan-3-ylcyclobutane

pentan-3-ylcyclobutane (PubChem CID 54486599) has the molecular formula C9H18 and a molecular weight of 126.24 g/mol. Its IUPAC name is pentan-3-ylcyclobutane.

Molecular Properties

Compound Namepentan-3-ylcyclobutane
PubChem CID54486599
Molecular FormulaC9H18
Molecular Weight126.24 g/mol
Exact Mass126.14
IUPAC Namepentan-3-ylcyclobutane
SMILESCCC(CC)C1CCC1
InChIInChI=1S/C9H18/c1-3-8(4-2)9-6-5-7-9/h8-9H,3-7H2,1-2H3
InChIKeyGREXTNKKCQGJEO-UHFFFAOYSA-N
XLogP3.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.24
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze pentan-3-ylcyclobutane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of pentan-3-ylcyclobutane?
The IUPAC name of pentan-3-ylcyclobutane (CID 54486599) is pentan-3-ylcyclobutane.
What is the SMILES notation for pentan-3-ylcyclobutane?
The canonical SMILES for pentan-3-ylcyclobutane is CCC(CC)C1CCC1.
What is the InChIKey of pentan-3-ylcyclobutane?
The InChIKey is GREXTNKKCQGJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18/c1-3-8(4-2)9-6-5-7-9/h8-9H,3-7H2,1-2H3.
What are the key properties of pentan-3-ylcyclobutane?
pentan-3-ylcyclobutane has a molecular weight of 126.24 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-ylcyclobutane is sourced from PubChem (CID 54486599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).