1-(2,8,8-trimethyl-6-oxabicyclo[3.2.1]oct-2-en-7-yl)propan-2-one

C13H20O2 — CID 71439483

IUPAC1-(2,8,8-trimethyl-6-oxabicyclo[3.2.1]oct-2-en-7-yl)propan-2-one
SMILESCC(=O)CC1OC2CC=C(C)C1C2(C)C
InChIInChI=1S/C13H20O2/c1-8-5-6-11-13(3,4)12(8)10(15-11)7-9(2)14/h5,10-12H,6-7H2,1-4H3
InChIKeyCRDSTVMKARKLAQ-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.73
Rot. Bonds2

About 1-(2,8,8-trimethyl-6-oxabicyclo[3.2.1]oct-2-en-7-yl)propan-2-one

1-(2,8,8-trimethyl-6-oxabicyclo[3.2.1]oct-2-en-7-yl)propan-2-one (PubChem CID 71439483) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-(2,8,8-trimethyl-6-oxabicyclo[3.2.1]oct-2-en-7-yl)propan-2-one.

Molecular Properties

Compound Name1-(2,8,8-trimethyl-6-oxabicyclo[3.2.1]oct-2-en-7-yl)propan-2-one
PubChem CID71439483
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-(2,8,8-trimethyl-6-oxabicyclo[3.2.1]oct-2-en-7-yl)propan-2-one
SMILESCC(=O)CC1OC2CC=C(C)C1C2(C)C
InChIInChI=1S/C13H20O2/c1-8-5-6-11-13(3,4)12(8)10(15-11)7-9(2)14/h5,10-12H,6-7H2,1-4H3
InChIKeyCRDSTVMKARKLAQ-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.73
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 1-(2,8,8-trimethyl-6-oxabicyclo[3.2.1]oct-2-en-7-yl)propan-2-one?
The IUPAC name of 1-(2,8,8-trimethyl-6-oxabicyclo[3.2.1]oct-2-en-7-yl)propan-2-one (CID 71439483) is 1-(2,8,8-trimethyl-6-oxabicyclo[3.2.1]oct-2-en-7-yl)propan-2-one.
What is the SMILES notation for 1-(2,8,8-trimethyl-6-oxabicyclo[3.2.1]oct-2-en-7-yl)propan-2-one?
The canonical SMILES for 1-(2,8,8-trimethyl-6-oxabicyclo[3.2.1]oct-2-en-7-yl)propan-2-one is CC(=O)CC1OC2CC=C(C)C1C2(C)C.
What is the InChIKey of 1-(2,8,8-trimethyl-6-oxabicyclo[3.2.1]oct-2-en-7-yl)propan-2-one?
The InChIKey is CRDSTVMKARKLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-8-5-6-11-13(3,4)12(8)10(15-11)7-9(2)14/h5,10-12H,6-7H2,1-4H3.
What are the key properties of 1-(2,8,8-trimethyl-6-oxabicyclo[3.2.1]oct-2-en-7-yl)propan-2-one?
1-(2,8,8-trimethyl-6-oxabicyclo[3.2.1]oct-2-en-7-yl)propan-2-one has a molecular weight of 208.30 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,8,8-trimethyl-6-oxabicyclo[3.2.1]oct-2-en-7-yl)propan-2-one is sourced from PubChem (CID 71439483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).