9-buta-1,3-dien-2-yloxytricyclo[6.2.1.02,7]undecane

C15H22O — CID 20676854

IUPAC9-buta-1,3-dien-2-yloxytricyclo[6.2.1.02,7]undecane
SMILESC=CC(=C)OC1CC2CC1C1CCCCC21
InChIInChI=1S/C15H22O/c1-3-10(2)16-15-9-11-8-14(15)13-7-5-4-6-12(11)13/h3,11-15H,1-2,4-9H2
InChIKeyQQQQWMUPKYZCAC-UHFFFAOYSA-N
MW218.34 g/mol
LogP3.92
Rot. Bonds3

About 9-buta-1,3-dien-2-yloxytricyclo[6.2.1.02,7]undecane

9-buta-1,3-dien-2-yloxytricyclo[6.2.1.02,7]undecane (PubChem CID 20676854) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 9-buta-1,3-dien-2-yloxytricyclo[6.2.1.02,7]undecane.

Molecular Properties

Compound Name9-buta-1,3-dien-2-yloxytricyclo[6.2.1.02,7]undecane
PubChem CID20676854
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name9-buta-1,3-dien-2-yloxytricyclo[6.2.1.02,7]undecane
SMILESC=CC(=C)OC1CC2CC1C1CCCCC21
InChIInChI=1S/C15H22O/c1-3-10(2)16-15-9-11-8-14(15)13-7-5-4-6-12(11)13/h3,11-15H,1-2,4-9H2
InChIKeyQQQQWMUPKYZCAC-UHFFFAOYSA-N
XLogP3.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.92
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'}

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Frequently Asked Questions

What is the IUPAC name of 9-buta-1,3-dien-2-yloxytricyclo[6.2.1.02,7]undecane?
The IUPAC name of 9-buta-1,3-dien-2-yloxytricyclo[6.2.1.02,7]undecane (CID 20676854) is 9-buta-1,3-dien-2-yloxytricyclo[6.2.1.02,7]undecane.
What is the SMILES notation for 9-buta-1,3-dien-2-yloxytricyclo[6.2.1.02,7]undecane?
The canonical SMILES for 9-buta-1,3-dien-2-yloxytricyclo[6.2.1.02,7]undecane is C=CC(=C)OC1CC2CC1C1CCCCC21.
What is the InChIKey of 9-buta-1,3-dien-2-yloxytricyclo[6.2.1.02,7]undecane?
The InChIKey is QQQQWMUPKYZCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O/c1-3-10(2)16-15-9-11-8-14(15)13-7-5-4-6-12(11)13/h3,11-15H,1-2,4-9H2.
What are the key properties of 9-buta-1,3-dien-2-yloxytricyclo[6.2.1.02,7]undecane?
9-buta-1,3-dien-2-yloxytricyclo[6.2.1.02,7]undecane has a molecular weight of 218.34 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-buta-1,3-dien-2-yloxytricyclo[6.2.1.02,7]undecane is sourced from PubChem (CID 20676854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).