(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) propanoate

C13H18O4 — CID 58051882

IUPAC(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) propanoate
SMILESCCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3
InChIInChI=1S/C13H18O4/c1-2-11(14)17-12-8-3-7-4-9(6-8)13(15)16-10(12)5-7/h7-10,12H,2-6H2,1H3
InChIKeyLWWDCOLZHSHJPV-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.67
Rot. Bonds2

About (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) propanoate

(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) propanoate (PubChem CID 58051882) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) propanoate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) propanoate
PubChem CID58051882
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) propanoate
SMILESCCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3
InChIInChI=1S/C13H18O4/c1-2-11(14)17-12-8-3-7-4-9(6-8)13(15)16-10(12)5-7/h7-10,12H,2-6H2,1H3
InChIKeyLWWDCOLZHSHJPV-UHFFFAOYSA-N
XLogP1.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) propanoate?
The IUPAC name of (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) propanoate (CID 58051882) is (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) propanoate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) propanoate?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) propanoate is CCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) propanoate?
The InChIKey is LWWDCOLZHSHJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-2-11(14)17-12-8-3-7-4-9(6-8)13(15)16-10(12)5-7/h7-10,12H,2-6H2,1H3.
What are the key properties of (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) propanoate?
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) propanoate has a molecular weight of 238.28 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) propanoate is sourced from PubChem (CID 58051882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).