ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-yl acetate

C12H20O3 — CID 91021984

IUPACethane;4-oxatricyclo[4.2.1.03,7]nonan-5-yl acetate
SMILESCC.CC(=O)OC1OC2CC3CC2C1C3
InChIInChI=1S/C10H14O3.C2H6/c1-5(11)12-10-8-3-6-2-7(8)9(4-6)13-10;1-2/h6-10H,2-4H2,1H3;1-2H3
InChIKeyURLRWZGJERUHOB-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.35
Rot. Bonds1

About ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-yl acetate

ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-yl acetate (PubChem CID 91021984) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-yl acetate.

Molecular Properties

Compound Nameethane;4-oxatricyclo[4.2.1.03,7]nonan-5-yl acetate
PubChem CID91021984
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethane;4-oxatricyclo[4.2.1.03,7]nonan-5-yl acetate
SMILESCC.CC(=O)OC1OC2CC3CC2C1C3
InChIInChI=1S/C10H14O3.C2H6/c1-5(11)12-10-8-3-6-2-7(8)9(4-6)13-10;1-2/h6-10H,2-4H2,1H3;1-2H3
InChIKeyURLRWZGJERUHOB-UHFFFAOYSA-N
XLogP2.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-yl acetate?
The IUPAC name of ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-yl acetate (CID 91021984) is ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-yl acetate.
What is the SMILES notation for ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-yl acetate?
The canonical SMILES for ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-yl acetate is CC.CC(=O)OC1OC2CC3CC2C1C3.
What is the InChIKey of ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-yl acetate?
The InChIKey is URLRWZGJERUHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3.C2H6/c1-5(11)12-10-8-3-6-2-7(8)9(4-6)13-10;1-2/h6-10H,2-4H2,1H3;1-2H3.
What are the key properties of ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-yl acetate?
ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-yl acetate has a molecular weight of 212.29 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-yl acetate is sourced from PubChem (CID 91021984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).