7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-5-en-2-one

C11H16O2 — CID 15140240

IUPAC7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-5-en-2-one
SMILESCC(C)(C)OC1C2C=CC1C(=O)C2
InChIInChI=1S/C11H16O2/c1-11(2,3)13-10-7-4-5-8(10)9(12)6-7/h4-5,7-8,10H,6H2,1-3H3
InChIKeyPMVFCKDLKLFSEN-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.95
Rot. Bonds1

About 7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-5-en-2-one

7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-5-en-2-one (PubChem CID 15140240) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-5-en-2-one.

Molecular Properties

Compound Name7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-5-en-2-one
PubChem CID15140240
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-5-en-2-one
SMILESCC(C)(C)OC1C2C=CC1C(=O)C2
InChIInChI=1S/C11H16O2/c1-11(2,3)13-10-7-4-5-8(10)9(12)6-7/h4-5,7-8,10H,6H2,1-3H3
InChIKeyPMVFCKDLKLFSEN-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-5-en-2-one?
The IUPAC name of 7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-5-en-2-one (CID 15140240) is 7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-5-en-2-one.
What is the SMILES notation for 7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-5-en-2-one?
The canonical SMILES for 7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-5-en-2-one is CC(C)(C)OC1C2C=CC1C(=O)C2.
What is the InChIKey of 7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-5-en-2-one?
The InChIKey is PMVFCKDLKLFSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-11(2,3)13-10-7-4-5-8(10)9(12)6-7/h4-5,7-8,10H,6H2,1-3H3.
What are the key properties of 7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-5-en-2-one?
7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-5-en-2-one has a molecular weight of 180.25 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-5-en-2-one is sourced from PubChem (CID 15140240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).