(1,1,4-trimethyl-3-oxo-6-propan-2-yl-2H-inden-2-yl) acetate

C17H22O3 — CID 155801794

IUPAC(1,1,4-trimethyl-3-oxo-6-propan-2-yl-2H-inden-2-yl) acetate
SMILESCC(=O)OC1C(=O)c2c(C)cc(C(C)C)cc2C1(C)C
InChIInChI=1S/C17H22O3/c1-9(2)12-7-10(3)14-13(8-12)17(5,6)16(15(14)19)20-11(4)18/h7-9,16H,1-6H3
InChIKeyIKLPRCPKZUGFPY-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.52
Rot. Bonds2

About (1,1,4-trimethyl-3-oxo-6-propan-2-yl-2H-inden-2-yl) acetate

(1,1,4-trimethyl-3-oxo-6-propan-2-yl-2H-inden-2-yl) acetate (PubChem CID 155801794) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (1,1,4-trimethyl-3-oxo-6-propan-2-yl-2H-inden-2-yl) acetate.

Molecular Properties

Compound Name(1,1,4-trimethyl-3-oxo-6-propan-2-yl-2H-inden-2-yl) acetate
PubChem CID155801794
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(1,1,4-trimethyl-3-oxo-6-propan-2-yl-2H-inden-2-yl) acetate
SMILESCC(=O)OC1C(=O)c2c(C)cc(C(C)C)cc2C1(C)C
InChIInChI=1S/C17H22O3/c1-9(2)12-7-10(3)14-13(8-12)17(5,6)16(15(14)19)20-11(4)18/h7-9,16H,1-6H3
InChIKeyIKLPRCPKZUGFPY-UHFFFAOYSA-N
XLogP3.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1,1,4-trimethyl-3-oxo-6-propan-2-yl-2H-inden-2-yl) acetate?
The IUPAC name of (1,1,4-trimethyl-3-oxo-6-propan-2-yl-2H-inden-2-yl) acetate (CID 155801794) is (1,1,4-trimethyl-3-oxo-6-propan-2-yl-2H-inden-2-yl) acetate.
What is the SMILES notation for (1,1,4-trimethyl-3-oxo-6-propan-2-yl-2H-inden-2-yl) acetate?
The canonical SMILES for (1,1,4-trimethyl-3-oxo-6-propan-2-yl-2H-inden-2-yl) acetate is CC(=O)OC1C(=O)c2c(C)cc(C(C)C)cc2C1(C)C.
What is the InChIKey of (1,1,4-trimethyl-3-oxo-6-propan-2-yl-2H-inden-2-yl) acetate?
The InChIKey is IKLPRCPKZUGFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-9(2)12-7-10(3)14-13(8-12)17(5,6)16(15(14)19)20-11(4)18/h7-9,16H,1-6H3.
What are the key properties of (1,1,4-trimethyl-3-oxo-6-propan-2-yl-2H-inden-2-yl) acetate?
(1,1,4-trimethyl-3-oxo-6-propan-2-yl-2H-inden-2-yl) acetate has a molecular weight of 274.36 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,4-trimethyl-3-oxo-6-propan-2-yl-2H-inden-2-yl) acetate is sourced from PubChem (CID 155801794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).