(1-ethyl-1-methyl-3-oxo-2H-inden-2-yl) acetate

C14H16O3 — CID 155801744

IUPAC(1-ethyl-1-methyl-3-oxo-2H-inden-2-yl) acetate
SMILESCCC1(C)c2ccccc2C(=O)C1OC(C)=O
InChIInChI=1S/C14H16O3/c1-4-14(3)11-8-6-5-7-10(11)12(16)13(14)17-9(2)15/h5-8,13H,4H2,1-3H3
InChIKeyUGYUKYYARAHWPA-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.48
Rot. Bonds2

About (1-ethyl-1-methyl-3-oxo-2H-inden-2-yl) acetate

(1-ethyl-1-methyl-3-oxo-2H-inden-2-yl) acetate (PubChem CID 155801744) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (1-ethyl-1-methyl-3-oxo-2H-inden-2-yl) acetate.

Molecular Properties

Compound Name(1-ethyl-1-methyl-3-oxo-2H-inden-2-yl) acetate
PubChem CID155801744
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(1-ethyl-1-methyl-3-oxo-2H-inden-2-yl) acetate
SMILESCCC1(C)c2ccccc2C(=O)C1OC(C)=O
InChIInChI=1S/C14H16O3/c1-4-14(3)11-8-6-5-7-10(11)12(16)13(14)17-9(2)15/h5-8,13H,4H2,1-3H3
InChIKeyUGYUKYYARAHWPA-UHFFFAOYSA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-1-methyl-3-oxo-2H-inden-2-yl) acetate?
The IUPAC name of (1-ethyl-1-methyl-3-oxo-2H-inden-2-yl) acetate (CID 155801744) is (1-ethyl-1-methyl-3-oxo-2H-inden-2-yl) acetate.
What is the SMILES notation for (1-ethyl-1-methyl-3-oxo-2H-inden-2-yl) acetate?
The canonical SMILES for (1-ethyl-1-methyl-3-oxo-2H-inden-2-yl) acetate is CCC1(C)c2ccccc2C(=O)C1OC(C)=O.
What is the InChIKey of (1-ethyl-1-methyl-3-oxo-2H-inden-2-yl) acetate?
The InChIKey is UGYUKYYARAHWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-4-14(3)11-8-6-5-7-10(11)12(16)13(14)17-9(2)15/h5-8,13H,4H2,1-3H3.
What are the key properties of (1-ethyl-1-methyl-3-oxo-2H-inden-2-yl) acetate?
(1-ethyl-1-methyl-3-oxo-2H-inden-2-yl) acetate has a molecular weight of 232.28 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-1-methyl-3-oxo-2H-inden-2-yl) acetate is sourced from PubChem (CID 155801744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).