(6-acetyloxy-2-bicyclo[3.3.1]nona-2,6-dienyl) acetate

C13H16O4 — CID 539840

IUPAC(6-acetyloxy-2-bicyclo[3.3.1]nona-2,6-dienyl) acetate
SMILESCC(=O)OC1=CCC2CC1CC=C2OC(C)=O
InChIInChI=1S/C13H16O4/c1-8(14)16-12-5-3-11-7-10(12)4-6-13(11)17-9(2)15/h5-6,10-11H,3-4,7H2,1-2H3
InChIKeyPFVZBFHXXFDQAM-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.31
Rot. Bonds2

About (6-acetyloxy-2-bicyclo[3.3.1]nona-2,6-dienyl) acetate

(6-acetyloxy-2-bicyclo[3.3.1]nona-2,6-dienyl) acetate (PubChem CID 539840) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (6-acetyloxy-2-bicyclo[3.3.1]nona-2,6-dienyl) acetate.

Molecular Properties

Compound Name(6-acetyloxy-2-bicyclo[3.3.1]nona-2,6-dienyl) acetate
PubChem CID539840
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(6-acetyloxy-2-bicyclo[3.3.1]nona-2,6-dienyl) acetate
SMILESCC(=O)OC1=CCC2CC1CC=C2OC(C)=O
InChIInChI=1S/C13H16O4/c1-8(14)16-12-5-3-11-7-10(12)4-6-13(11)17-9(2)15/h5-6,10-11H,3-4,7H2,1-2H3
InChIKeyPFVZBFHXXFDQAM-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-acetyloxy-2-bicyclo[3.3.1]nona-2,6-dienyl) acetate?
The IUPAC name of (6-acetyloxy-2-bicyclo[3.3.1]nona-2,6-dienyl) acetate (CID 539840) is (6-acetyloxy-2-bicyclo[3.3.1]nona-2,6-dienyl) acetate.
What is the SMILES notation for (6-acetyloxy-2-bicyclo[3.3.1]nona-2,6-dienyl) acetate?
The canonical SMILES for (6-acetyloxy-2-bicyclo[3.3.1]nona-2,6-dienyl) acetate is CC(=O)OC1=CCC2CC1CC=C2OC(C)=O.
What is the InChIKey of (6-acetyloxy-2-bicyclo[3.3.1]nona-2,6-dienyl) acetate?
The InChIKey is PFVZBFHXXFDQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-8(14)16-12-5-3-11-7-10(12)4-6-13(11)17-9(2)15/h5-6,10-11H,3-4,7H2,1-2H3.
What are the key properties of (6-acetyloxy-2-bicyclo[3.3.1]nona-2,6-dienyl) acetate?
(6-acetyloxy-2-bicyclo[3.3.1]nona-2,6-dienyl) acetate has a molecular weight of 236.27 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyloxy-2-bicyclo[3.3.1]nona-2,6-dienyl) acetate is sourced from PubChem (CID 539840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).