6-(2-methylbut-3-enyl)-2-oxatricyclo[3.2.1.11,4]nonan-3-one

C13H18O2 — CID 163661205

IUPAC6-(2-methylbut-3-enyl)-2-oxatricyclo[3.2.1.11,4]nonan-3-one
SMILESC=CC(C)CC1CC23CC(C(=O)O2)C1C3
InChIInChI=1S/C13H18O2/c1-3-8(2)4-9-5-13-6-10(9)11(7-13)12(14)15-13/h3,8-11H,1,4-7H2,2H3
InChIKeyIUNOBMBHHCBTEZ-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.54
Rot. Bonds3

About 6-(2-methylbut-3-enyl)-2-oxatricyclo[3.2.1.11,4]nonan-3-one

6-(2-methylbut-3-enyl)-2-oxatricyclo[3.2.1.11,4]nonan-3-one (PubChem CID 163661205) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 6-(2-methylbut-3-enyl)-2-oxatricyclo[3.2.1.11,4]nonan-3-one.

Molecular Properties

Compound Name6-(2-methylbut-3-enyl)-2-oxatricyclo[3.2.1.11,4]nonan-3-one
PubChem CID163661205
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name6-(2-methylbut-3-enyl)-2-oxatricyclo[3.2.1.11,4]nonan-3-one
SMILESC=CC(C)CC1CC23CC(C(=O)O2)C1C3
InChIInChI=1S/C13H18O2/c1-3-8(2)4-9-5-13-6-10(9)11(7-13)12(14)15-13/h3,8-11H,1,4-7H2,2H3
InChIKeyIUNOBMBHHCBTEZ-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.54
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 6-(2-methylbut-3-enyl)-2-oxatricyclo[3.2.1.11,4]nonan-3-one?
The IUPAC name of 6-(2-methylbut-3-enyl)-2-oxatricyclo[3.2.1.11,4]nonan-3-one (CID 163661205) is 6-(2-methylbut-3-enyl)-2-oxatricyclo[3.2.1.11,4]nonan-3-one.
What is the SMILES notation for 6-(2-methylbut-3-enyl)-2-oxatricyclo[3.2.1.11,4]nonan-3-one?
The canonical SMILES for 6-(2-methylbut-3-enyl)-2-oxatricyclo[3.2.1.11,4]nonan-3-one is C=CC(C)CC1CC23CC(C(=O)O2)C1C3.
What is the InChIKey of 6-(2-methylbut-3-enyl)-2-oxatricyclo[3.2.1.11,4]nonan-3-one?
The InChIKey is IUNOBMBHHCBTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-3-8(2)4-9-5-13-6-10(9)11(7-13)12(14)15-13/h3,8-11H,1,4-7H2,2H3.
What are the key properties of 6-(2-methylbut-3-enyl)-2-oxatricyclo[3.2.1.11,4]nonan-3-one?
6-(2-methylbut-3-enyl)-2-oxatricyclo[3.2.1.11,4]nonan-3-one has a molecular weight of 206.28 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylbut-3-enyl)-2-oxatricyclo[3.2.1.11,4]nonan-3-one is sourced from PubChem (CID 163661205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).