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

C12H18O2 — CID 172793772

IUPAC5-[(2-methylpropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-en-7-one
SMILESCC(C)(C)OCC1CC2C=CC1C2=O
InChIInChI=1S/C12H18O2/c1-12(2,3)14-7-9-6-8-4-5-10(9)11(8)13/h4-5,8-10H,6-7H2,1-3H3
InChIKeyPXQUGHNUTOIEMJ-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.19
Rot. Bonds2

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

5-[(2-methylpropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-en-7-one (PubChem CID 172793772) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-en-7-one.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-en-7-one
PubChem CID172793772
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name5-[(2-methylpropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-en-7-one
SMILESCC(C)(C)OCC1CC2C=CC1C2=O
InChIInChI=1S/C12H18O2/c1-12(2,3)14-7-9-6-8-4-5-10(9)11(8)13/h4-5,8-10H,6-7H2,1-3H3
InChIKeyPXQUGHNUTOIEMJ-UHFFFAOYSA-N
XLogP2.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(2-methylpropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-en-7-one 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 5-[(2-methylpropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-en-7-one?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-en-7-one (CID 172793772) is 5-[(2-methylpropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-en-7-one.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-en-7-one?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-en-7-one is CC(C)(C)OCC1CC2C=CC1C2=O.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-en-7-one?
The InChIKey is PXQUGHNUTOIEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-12(2,3)14-7-9-6-8-4-5-10(9)11(8)13/h4-5,8-10H,6-7H2,1-3H3.
What are the key properties of 5-[(2-methylpropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-en-7-one?
5-[(2-methylpropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-en-7-one has a molecular weight of 194.27 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-en-7-one is sourced from PubChem (CID 172793772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).