(1-oxo-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl)methyl propanoate

C13H20O3 — CID 66603946

IUPAC(1-oxo-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl)methyl propanoate
SMILESCCC(=O)OCC1CCC2C(=O)CCC2C1
InChIInChI=1S/C13H20O3/c1-2-13(15)16-8-9-3-5-11-10(7-9)4-6-12(11)14/h9-11H,2-8H2,1H3
InChIKeyAHSORBWYBGCEOY-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.34
Rot. Bonds3

About (1-oxo-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl)methyl propanoate

(1-oxo-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl)methyl propanoate (PubChem CID 66603946) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (1-oxo-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl)methyl propanoate.

Molecular Properties

Compound Name(1-oxo-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl)methyl propanoate
PubChem CID66603946
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(1-oxo-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl)methyl propanoate
SMILESCCC(=O)OCC1CCC2C(=O)CCC2C1
InChIInChI=1S/C13H20O3/c1-2-13(15)16-8-9-3-5-11-10(7-9)4-6-12(11)14/h9-11H,2-8H2,1H3
InChIKeyAHSORBWYBGCEOY-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-oxo-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl)methyl propanoate?
The IUPAC name of (1-oxo-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl)methyl propanoate (CID 66603946) is (1-oxo-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl)methyl propanoate.
What is the SMILES notation for (1-oxo-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl)methyl propanoate?
The canonical SMILES for (1-oxo-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl)methyl propanoate is CCC(=O)OCC1CCC2C(=O)CCC2C1.
What is the InChIKey of (1-oxo-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl)methyl propanoate?
The InChIKey is AHSORBWYBGCEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-2-13(15)16-8-9-3-5-11-10(7-9)4-6-12(11)14/h9-11H,2-8H2,1H3.
What are the key properties of (1-oxo-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl)methyl propanoate?
(1-oxo-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl)methyl propanoate has a molecular weight of 224.30 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl)methyl propanoate is sourced from PubChem (CID 66603946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).