(2-acetyloxy-2-bicyclo[3.1.1]hept-1(6)-enyl) acetate

C11H14O4 — CID 88783939

IUPAC(2-acetyloxy-2-bicyclo[3.1.1]hept-1(6)-enyl) acetate
SMILESCC(=O)OC1(OC(C)=O)CCC2C=C1C2
InChIInChI=1S/C11H14O4/c1-7(12)14-11(15-8(2)13)4-3-9-5-10(11)6-9/h5,9H,3-4,6H2,1-2H3
InChIKeyCVELEVINKSHGGZ-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.55
Rot. Bonds2

About (2-acetyloxy-2-bicyclo[3.1.1]hept-1(6)-enyl) acetate

(2-acetyloxy-2-bicyclo[3.1.1]hept-1(6)-enyl) acetate (PubChem CID 88783939) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is (2-acetyloxy-2-bicyclo[3.1.1]hept-1(6)-enyl) acetate.

Molecular Properties

Compound Name(2-acetyloxy-2-bicyclo[3.1.1]hept-1(6)-enyl) acetate
PubChem CID88783939
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name(2-acetyloxy-2-bicyclo[3.1.1]hept-1(6)-enyl) acetate
SMILESCC(=O)OC1(OC(C)=O)CCC2C=C1C2
InChIInChI=1S/C11H14O4/c1-7(12)14-11(15-8(2)13)4-3-9-5-10(11)6-9/h5,9H,3-4,6H2,1-2H3
InChIKeyCVELEVINKSHGGZ-UHFFFAOYSA-N
XLogP1.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-2-bicyclo[3.1.1]hept-1(6)-enyl) acetate?
The IUPAC name of (2-acetyloxy-2-bicyclo[3.1.1]hept-1(6)-enyl) acetate (CID 88783939) is (2-acetyloxy-2-bicyclo[3.1.1]hept-1(6)-enyl) acetate.
What is the SMILES notation for (2-acetyloxy-2-bicyclo[3.1.1]hept-1(6)-enyl) acetate?
The canonical SMILES for (2-acetyloxy-2-bicyclo[3.1.1]hept-1(6)-enyl) acetate is CC(=O)OC1(OC(C)=O)CCC2C=C1C2.
What is the InChIKey of (2-acetyloxy-2-bicyclo[3.1.1]hept-1(6)-enyl) acetate?
The InChIKey is CVELEVINKSHGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-7(12)14-11(15-8(2)13)4-3-9-5-10(11)6-9/h5,9H,3-4,6H2,1-2H3.
What are the key properties of (2-acetyloxy-2-bicyclo[3.1.1]hept-1(6)-enyl) acetate?
(2-acetyloxy-2-bicyclo[3.1.1]hept-1(6)-enyl) acetate has a molecular weight of 210.23 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-2-bicyclo[3.1.1]hept-1(6)-enyl) acetate is sourced from PubChem (CID 88783939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).