2-buta-1,3-dien-2-yloxy-2-methylbicyclo[2.2.1]heptane

C12H18O — CID 20676844

IUPAC2-buta-1,3-dien-2-yloxy-2-methylbicyclo[2.2.1]heptane
SMILESC=CC(=C)OC1(C)CC2CCC1C2
InChIInChI=1S/C12H18O/c1-4-9(2)13-12(3)8-10-5-6-11(12)7-10/h4,10-11H,1-2,5-8H2,3H3
InChIKeyIGFQLYUBDMUEKY-UHFFFAOYSA-N
MW178.27 g/mol
LogP3.28
Rot. Bonds3

About 2-buta-1,3-dien-2-yloxy-2-methylbicyclo[2.2.1]heptane

2-buta-1,3-dien-2-yloxy-2-methylbicyclo[2.2.1]heptane (PubChem CID 20676844) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 2-buta-1,3-dien-2-yloxy-2-methylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-buta-1,3-dien-2-yloxy-2-methylbicyclo[2.2.1]heptane
PubChem CID20676844
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name2-buta-1,3-dien-2-yloxy-2-methylbicyclo[2.2.1]heptane
SMILESC=CC(=C)OC1(C)CC2CCC1C2
InChIInChI=1S/C12H18O/c1-4-9(2)13-12(3)8-10-5-6-11(12)7-10/h4,10-11H,1-2,5-8H2,3H3
InChIKeyIGFQLYUBDMUEKY-UHFFFAOYSA-N
XLogP3.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-buta-1,3-dien-2-yloxy-2-methylbicyclo[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-buta-1,3-dien-2-yloxy-2-methylbicyclo[2.2.1]heptane?
The IUPAC name of 2-buta-1,3-dien-2-yloxy-2-methylbicyclo[2.2.1]heptane (CID 20676844) is 2-buta-1,3-dien-2-yloxy-2-methylbicyclo[2.2.1]heptane.
What is the SMILES notation for 2-buta-1,3-dien-2-yloxy-2-methylbicyclo[2.2.1]heptane?
The canonical SMILES for 2-buta-1,3-dien-2-yloxy-2-methylbicyclo[2.2.1]heptane is C=CC(=C)OC1(C)CC2CCC1C2.
What is the InChIKey of 2-buta-1,3-dien-2-yloxy-2-methylbicyclo[2.2.1]heptane?
The InChIKey is IGFQLYUBDMUEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-4-9(2)13-12(3)8-10-5-6-11(12)7-10/h4,10-11H,1-2,5-8H2,3H3.
What are the key properties of 2-buta-1,3-dien-2-yloxy-2-methylbicyclo[2.2.1]heptane?
2-buta-1,3-dien-2-yloxy-2-methylbicyclo[2.2.1]heptane has a molecular weight of 178.27 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-buta-1,3-dien-2-yloxy-2-methylbicyclo[2.2.1]heptane is sourced from PubChem (CID 20676844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).