5-(2-methylpropoxymethyl)bicyclo[2.2.1]hept-2-en-7-one

C12H18O2 — CID 172736415

IUPAC5-(2-methylpropoxymethyl)bicyclo[2.2.1]hept-2-en-7-one
SMILESCC(C)COCC1CC2C=CC1C2=O
InChIInChI=1S/C12H18O2/c1-8(2)6-14-7-10-5-9-3-4-11(10)12(9)13/h3-4,8-11H,5-7H2,1-2H3
InChIKeyIMRDNHWJKVDXFA-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.05
Rot. Bonds4

About 5-(2-methylpropoxymethyl)bicyclo[2.2.1]hept-2-en-7-one

5-(2-methylpropoxymethyl)bicyclo[2.2.1]hept-2-en-7-one (PubChem CID 172736415) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 5-(2-methylpropoxymethyl)bicyclo[2.2.1]hept-2-en-7-one.

Molecular Properties

Compound Name5-(2-methylpropoxymethyl)bicyclo[2.2.1]hept-2-en-7-one
PubChem CID172736415
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name5-(2-methylpropoxymethyl)bicyclo[2.2.1]hept-2-en-7-one
SMILESCC(C)COCC1CC2C=CC1C2=O
InChIInChI=1S/C12H18O2/c1-8(2)6-14-7-10-5-9-3-4-11(10)12(9)13/h3-4,8-11H,5-7H2,1-2H3
InChIKeyIMRDNHWJKVDXFA-UHFFFAOYSA-N
XLogP2.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.05
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 5-(2-methylpropoxymethyl)bicyclo[2.2.1]hept-2-en-7-one?
The IUPAC name of 5-(2-methylpropoxymethyl)bicyclo[2.2.1]hept-2-en-7-one (CID 172736415) is 5-(2-methylpropoxymethyl)bicyclo[2.2.1]hept-2-en-7-one.
What is the SMILES notation for 5-(2-methylpropoxymethyl)bicyclo[2.2.1]hept-2-en-7-one?
The canonical SMILES for 5-(2-methylpropoxymethyl)bicyclo[2.2.1]hept-2-en-7-one is CC(C)COCC1CC2C=CC1C2=O.
What is the InChIKey of 5-(2-methylpropoxymethyl)bicyclo[2.2.1]hept-2-en-7-one?
The InChIKey is IMRDNHWJKVDXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-8(2)6-14-7-10-5-9-3-4-11(10)12(9)13/h3-4,8-11H,5-7H2,1-2H3.
What are the key properties of 5-(2-methylpropoxymethyl)bicyclo[2.2.1]hept-2-en-7-one?
5-(2-methylpropoxymethyl)bicyclo[2.2.1]hept-2-en-7-one has a molecular weight of 194.27 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropoxymethyl)bicyclo[2.2.1]hept-2-en-7-one is sourced from PubChem (CID 172736415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).