2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl acetate

C11H18O2 — CID 142155546

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl acetate
SMILESCC(=O)OC1CC2CCCCC2C1
InChIInChI=1S/C11H18O2/c1-8(12)13-11-6-9-4-2-3-5-10(9)7-11/h9-11H,2-7H2,1H3
InChIKeyWJLGDHOHLVCUKB-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.52
Rot. Bonds1

About 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl acetate

2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl acetate (PubChem CID 142155546) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl acetate.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl acetate
PubChem CID142155546
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl acetate
SMILESCC(=O)OC1CC2CCCCC2C1
InChIInChI=1S/C11H18O2/c1-8(12)13-11-6-9-4-2-3-5-10(9)7-11/h9-11H,2-7H2,1H3
InChIKeyWJLGDHOHLVCUKB-UHFFFAOYSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl acetate?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl acetate (CID 142155546) is 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl acetate.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl acetate?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl acetate is CC(=O)OC1CC2CCCCC2C1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl acetate?
The InChIKey is WJLGDHOHLVCUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-8(12)13-11-6-9-4-2-3-5-10(9)7-11/h9-11H,2-7H2,1H3.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl acetate?
2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl acetate has a molecular weight of 182.26 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl acetate is sourced from PubChem (CID 142155546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).