(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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Related Compounds

[(5S)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-5-yl] acetate
CID 919282
methyl (1R,4aS,9S,10S,10aR)-10-acetyloxy-5,9-dihydroxy-1,4a-dimethyl-4-oxo-7-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 124853482
1-(2,3-dimethyl-5-propan-2-ylphenyl)propan-2-one
CID 117292880
[(3R)-2,2-dimethyl-4-oxoazetidin-3-yl] acetate
CID 59991126
1-(5,5-dimethyl-3-propan-2-yl-7,8-dihydro-6H-naphthalen-1-yl)ethanone
CID 10444533
(1-ethyl-1-methyl-3-oxo-2H-inden-2-yl) acetate
CID 155801744
[(3R,4S,5R,6R)-3-acetyloxy-6-ethyl-2-methoxy-5-methyl-2-(2-methyl-4-propan-2-ylphenyl)oxan-4-yl] acetate
CID 58554969
[(1S,4S)-2,2,4-trimethyl-6-oxocyclohexyl] acetate
CID 71394308
1,3-dimethyl-2,5-di(propan-2-yl)benzene
CID 59820900
(2-oxo-4-propan-2-ylazetidin-3-yl) acetate
CID 22382233
[(2R,4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate
CID 10892811
5-(1-hydroxyethyl)-3,3,7-trimethyl-1H-indol-2-one
CID 82172867

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).