4-[(2-methylpropan-2-yl)oxy]bicyclo[3.2.1]oct-2-ene

C12H20O — CID 558067

IUPAC4-[(2-methylpropan-2-yl)oxy]bicyclo[3.2.1]oct-2-ene
SMILESCC(C)(C)OC1C=CC2CCC1C2
InChIInChI=1S/C12H20O/c1-12(2,3)13-11-7-5-9-4-6-10(11)8-9/h5,7,9-11H,4,6,8H2,1-3H3
InChIKeyQJVNCFPLOPRLTD-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.16
Rot. Bonds1

About 4-[(2-methylpropan-2-yl)oxy]bicyclo[3.2.1]oct-2-ene

4-[(2-methylpropan-2-yl)oxy]bicyclo[3.2.1]oct-2-ene (PubChem CID 558067) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxy]bicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxy]bicyclo[3.2.1]oct-2-ene
PubChem CID558067
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name4-[(2-methylpropan-2-yl)oxy]bicyclo[3.2.1]oct-2-ene
SMILESCC(C)(C)OC1C=CC2CCC1C2
InChIInChI=1S/C12H20O/c1-12(2,3)13-11-7-5-9-4-6-10(11)8-9/h5,7,9-11H,4,6,8H2,1-3H3
InChIKeyQJVNCFPLOPRLTD-UHFFFAOYSA-N
XLogP3.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-[(2-methylpropan-2-yl)oxy]bicyclo[3.2.1]oct-2-ene?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxy]bicyclo[3.2.1]oct-2-ene (CID 558067) is 4-[(2-methylpropan-2-yl)oxy]bicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxy]bicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxy]bicyclo[3.2.1]oct-2-ene is CC(C)(C)OC1C=CC2CCC1C2.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxy]bicyclo[3.2.1]oct-2-ene?
The InChIKey is QJVNCFPLOPRLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-12(2,3)13-11-7-5-9-4-6-10(11)8-9/h5,7,9-11H,4,6,8H2,1-3H3.
What are the key properties of 4-[(2-methylpropan-2-yl)oxy]bicyclo[3.2.1]oct-2-ene?
4-[(2-methylpropan-2-yl)oxy]bicyclo[3.2.1]oct-2-ene has a molecular weight of 180.29 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxy]bicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 558067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).