5,6-dideuterio-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-2-ene

C11H18O — CID 119079260

IUPAC5,6-dideuterio-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-2-ene
SMILES[2H]C1C([2H])C2C=CC1C2OC(C)(C)C
InChIInChI=1S/C11H18O/c1-11(2,3)12-10-8-4-5-9(10)7-6-8/h4-5,8-10H,6-7H2,1-3H3/i6D,7D
InChIKeyUMDQECVVQDRXIA-QFIQSOQBSA-N
MW168.28 g/mol
LogP2.77
Rot. Bonds1

About 5,6-dideuterio-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-2-ene

5,6-dideuterio-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-2-ene (PubChem CID 119079260) has the molecular formula C11H18O and a molecular weight of 168.28 g/mol. Its IUPAC name is 5,6-dideuterio-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5,6-dideuterio-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-2-ene
PubChem CID119079260
Molecular FormulaC11H18O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name5,6-dideuterio-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-2-ene
SMILES[2H]C1C([2H])C2C=CC1C2OC(C)(C)C
InChIInChI=1S/C11H18O/c1-11(2,3)12-10-8-4-5-9(10)7-6-8/h4-5,8-10H,6-7H2,1-3H3/i6D,7D
InChIKeyUMDQECVVQDRXIA-QFIQSOQBSA-N
XLogP2.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-Methoxybicyclo[2.2.1]hept-2-ene
CID 140197
7-[(2-Methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-2-ene
CID 12835247
5-Butoxy-2-norbornene
CID 22335856
5-(Cyclohexyloxy)bicyclo[2.2.1]hept-2-ene
CID 22754161
Ethylene 5norbornen-2-yl acetate
CID 69727795
7-Methoxybicyclo[2.2.1]hept-2-ene
CID 139370
5-(Fluoromethoxy)bicyclo[2.2.1]hept-2-ene
CID 57549441
1-(Difluoromethyl)-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-2-ene
CID 69024964
5-(2,2,2-Trifluoroethoxy)bicyclo[2.2.1]hept-2-ene
CID 140105389
5-(1,1,2-Trifluoro-2-methylpropoxy)bicyclo[2.2.1]hept-2-ene
CID 141722124
5-(1,1,2-Trifluoropropan-2-yloxy)bicyclo[2.2.1]hept-2-ene
CID 141722136
5-Ethoxy-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene
CID 163563049

Frequently Asked Questions

What is the IUPAC name of 5,6-dideuterio-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5,6-dideuterio-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-2-ene (CID 119079260) is 5,6-dideuterio-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5,6-dideuterio-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5,6-dideuterio-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-2-ene is [2H]C1C([2H])C2C=CC1C2OC(C)(C)C.
What is the InChIKey of 5,6-dideuterio-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-2-ene?
The InChIKey is UMDQECVVQDRXIA-QFIQSOQBSA-N. The full InChI is InChI=1S/C11H18O/c1-11(2,3)12-10-8-4-5-9(10)7-6-8/h4-5,8-10H,6-7H2,1-3H3/i6D,7D.
What are the key properties of 5,6-dideuterio-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-2-ene?
5,6-dideuterio-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-2-ene has a molecular weight of 168.28 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dideuterio-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 119079260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).