5-(2-ethyl-2-hydroxybutoxy)-2,3-dihydroinden-1-one

C15H20O3 — CID 104985833

IUPAC5-(2-ethyl-2-hydroxybutoxy)-2,3-dihydroinden-1-one
SMILESCCC(O)(CC)COc1ccc2c(c1)CCC2=O
InChIInChI=1S/C15H20O3/c1-3-15(17,4-2)10-18-12-6-7-13-11(9-12)5-8-14(13)16/h6-7,9,17H,3-5,8,10H2,1-2H3
InChIKeyPEOXNCPSNKNBFQ-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.75
Rot. Bonds5

About 5-(2-ethyl-2-hydroxybutoxy)-2,3-dihydroinden-1-one

5-(2-ethyl-2-hydroxybutoxy)-2,3-dihydroinden-1-one (PubChem CID 104985833) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 5-(2-ethyl-2-hydroxybutoxy)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-(2-ethyl-2-hydroxybutoxy)-2,3-dihydroinden-1-one
PubChem CID104985833
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name5-(2-ethyl-2-hydroxybutoxy)-2,3-dihydroinden-1-one
SMILESCCC(O)(CC)COc1ccc2c(c1)CCC2=O
InChIInChI=1S/C15H20O3/c1-3-15(17,4-2)10-18-12-6-7-13-11(9-12)5-8-14(13)16/h6-7,9,17H,3-5,8,10H2,1-2H3
InChIKeyPEOXNCPSNKNBFQ-UHFFFAOYSA-N
XLogP2.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethyl-2-hydroxybutoxy)-2,3-dihydroinden-1-one?
The IUPAC name of 5-(2-ethyl-2-hydroxybutoxy)-2,3-dihydroinden-1-one (CID 104985833) is 5-(2-ethyl-2-hydroxybutoxy)-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-(2-ethyl-2-hydroxybutoxy)-2,3-dihydroinden-1-one?
The canonical SMILES for 5-(2-ethyl-2-hydroxybutoxy)-2,3-dihydroinden-1-one is CCC(O)(CC)COc1ccc2c(c1)CCC2=O.
What is the InChIKey of 5-(2-ethyl-2-hydroxybutoxy)-2,3-dihydroinden-1-one?
The InChIKey is PEOXNCPSNKNBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-3-15(17,4-2)10-18-12-6-7-13-11(9-12)5-8-14(13)16/h6-7,9,17H,3-5,8,10H2,1-2H3.
What are the key properties of 5-(2-ethyl-2-hydroxybutoxy)-2,3-dihydroinden-1-one?
5-(2-ethyl-2-hydroxybutoxy)-2,3-dihydroinden-1-one has a molecular weight of 248.32 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethyl-2-hydroxybutoxy)-2,3-dihydroinden-1-one is sourced from PubChem (CID 104985833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).