2-butoxybicyclo[2.2.1]heptane

C11H20O — CID 54376525

IUPAC2-butoxybicyclo[2.2.1]heptane
SMILESCCCCOC1CC2CCC1C2
InChIInChI=1S/C11H20O/c1-2-3-6-12-11-8-9-4-5-10(11)7-9/h9-11H,2-8H2,1H3
InChIKeyUWWSWVNIKWOGFU-UHFFFAOYSA-N
MW168.28 g/mol
LogP2.99
Rot. Bonds4

About 2-butoxybicyclo[2.2.1]heptane

2-butoxybicyclo[2.2.1]heptane (PubChem CID 54376525) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is 2-butoxybicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-butoxybicyclo[2.2.1]heptane
PubChem CID54376525
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name2-butoxybicyclo[2.2.1]heptane
SMILESCCCCOC1CC2CCC1C2
InChIInChI=1S/C11H20O/c1-2-3-6-12-11-8-9-4-5-10(11)7-9/h9-11H,2-8H2,1H3
InChIKeyUWWSWVNIKWOGFU-UHFFFAOYSA-N
XLogP2.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-butoxybicyclo[2.2.1]heptane 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 2-butoxybicyclo[2.2.1]heptane?
The IUPAC name of 2-butoxybicyclo[2.2.1]heptane (CID 54376525) is 2-butoxybicyclo[2.2.1]heptane.
What is the SMILES notation for 2-butoxybicyclo[2.2.1]heptane?
The canonical SMILES for 2-butoxybicyclo[2.2.1]heptane is CCCCOC1CC2CCC1C2.
What is the InChIKey of 2-butoxybicyclo[2.2.1]heptane?
The InChIKey is UWWSWVNIKWOGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O/c1-2-3-6-12-11-8-9-4-5-10(11)7-9/h9-11H,2-8H2,1H3.
What are the key properties of 2-butoxybicyclo[2.2.1]heptane?
2-butoxybicyclo[2.2.1]heptane has a molecular weight of 168.28 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxybicyclo[2.2.1]heptane is sourced from PubChem (CID 54376525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).