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

C11H16O2 — CID 68997394

IUPAC2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl acetate
SMILESCC(=O)OC1C=CC2CCCC2C1
InChIInChI=1S/C11H16O2/c1-8(12)13-11-6-5-9-3-2-4-10(9)7-11/h5-6,9-11H,2-4,7H2,1H3
InChIKeyYZOQYYNGYBPTGF-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.29
Rot. Bonds1

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

2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl acetate (PubChem CID 68997394) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl acetate.

Molecular Properties

Compound Name2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl acetate
PubChem CID68997394
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl acetate
SMILESCC(=O)OC1C=CC2CCCC2C1
InChIInChI=1S/C11H16O2/c1-8(12)13-11-6-5-9-3-2-4-10(9)7-11/h5-6,9-11H,2-4,7H2,1H3
InChIKeyYZOQYYNGYBPTGF-UHFFFAOYSA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl acetate?
The IUPAC name of 2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl acetate (CID 68997394) is 2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl acetate.
What is the SMILES notation for 2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl acetate?
The canonical SMILES for 2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl acetate is CC(=O)OC1C=CC2CCCC2C1.
What is the InChIKey of 2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl acetate?
The InChIKey is YZOQYYNGYBPTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-8(12)13-11-6-5-9-3-2-4-10(9)7-11/h5-6,9-11H,2-4,7H2,1H3.
What are the key properties of 2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl acetate?
2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl acetate has a molecular weight of 180.25 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl acetate is sourced from PubChem (CID 68997394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).