2-ethoxy-2,3,4,5,6,7-hexahydroinden-1-one

C11H16O2 — CID 45091292

IUPAC2-ethoxy-2,3,4,5,6,7-hexahydroinden-1-one
SMILESCCOC1CC2=C(CCCC2)C1=O
InChIInChI=1S/C11H16O2/c1-2-13-10-7-8-5-3-4-6-9(8)11(10)12/h10H,2-7H2,1H3
InChIKeyLTAYTTLOJLPYJV-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.23
Rot. Bonds2

About 2-ethoxy-2,3,4,5,6,7-hexahydroinden-1-one

2-ethoxy-2,3,4,5,6,7-hexahydroinden-1-one (PubChem CID 45091292) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-ethoxy-2,3,4,5,6,7-hexahydroinden-1-one.

Molecular Properties

Compound Name2-ethoxy-2,3,4,5,6,7-hexahydroinden-1-one
PubChem CID45091292
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name2-ethoxy-2,3,4,5,6,7-hexahydroinden-1-one
SMILESCCOC1CC2=C(CCCC2)C1=O
InChIInChI=1S/C11H16O2/c1-2-13-10-7-8-5-3-4-6-9(8)11(10)12/h10H,2-7H2,1H3
InChIKeyLTAYTTLOJLPYJV-UHFFFAOYSA-N
XLogP2.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2,3,4,5,6,7-hexahydroinden-1-one?
The IUPAC name of 2-ethoxy-2,3,4,5,6,7-hexahydroinden-1-one (CID 45091292) is 2-ethoxy-2,3,4,5,6,7-hexahydroinden-1-one.
What is the SMILES notation for 2-ethoxy-2,3,4,5,6,7-hexahydroinden-1-one?
The canonical SMILES for 2-ethoxy-2,3,4,5,6,7-hexahydroinden-1-one is CCOC1CC2=C(CCCC2)C1=O.
What is the InChIKey of 2-ethoxy-2,3,4,5,6,7-hexahydroinden-1-one?
The InChIKey is LTAYTTLOJLPYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-2-13-10-7-8-5-3-4-6-9(8)11(10)12/h10H,2-7H2,1H3.
What are the key properties of 2-ethoxy-2,3,4,5,6,7-hexahydroinden-1-one?
2-ethoxy-2,3,4,5,6,7-hexahydroinden-1-one has a molecular weight of 180.25 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2,3,4,5,6,7-hexahydroinden-1-one is sourced from PubChem (CID 45091292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).