ethyl 4-oxo-4-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)butanoate

C20H28O3 — CID 19774796

IUPACethyl 4-oxo-4-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)butanoate
SMILESCCOC(=O)CCC(=O)c1ccc2c(c1)C(C)(C)C(C)C2(C)C
InChIInChI=1S/C20H28O3/c1-7-23-18(22)11-10-17(21)14-8-9-15-16(12-14)20(5,6)13(2)19(15,3)4/h8-9,12-13H,7,10-11H2,1-6H3
InChIKeyYNDVKSZMHPSQQA-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.42
Rot. Bonds5

About ethyl 4-oxo-4-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)butanoate

ethyl 4-oxo-4-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)butanoate (PubChem CID 19774796) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is ethyl 4-oxo-4-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)butanoate
PubChem CID19774796
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Nameethyl 4-oxo-4-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)butanoate
SMILESCCOC(=O)CCC(=O)c1ccc2c(c1)C(C)(C)C(C)C2(C)C
InChIInChI=1S/C20H28O3/c1-7-23-18(22)11-10-17(21)14-8-9-15-16(12-14)20(5,6)13(2)19(15,3)4/h8-9,12-13H,7,10-11H2,1-6H3
InChIKeyYNDVKSZMHPSQQA-UHFFFAOYSA-N
XLogP4.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4-oxo-4-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-(4-fluoro-3-methoxyphenyl)-4-oxobutanoate
CID 114016246
ethyl 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate
CID 103601084
ethyl 7-(4-bromophenyl)-4,7-dioxoheptanoate;methanamine
CID 123826611
ethyl [5-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-1,2-oxazol-3-yl] carbonate
CID 70459470
ethyl 4-oxo-4-(3,4,5-trifluorophenyl)butanoate
CID 24727364
ethyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate
CID 24727740
propyl 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 54943270
ethyl 4-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]-4-oxobutanoate
CID 169481133
ethyl 4-oxo-4-(4-pentylphenyl)butanoate
CID 24727550
ethyl (4S)-6-[[4-(4-chlorophenyl)-4-oxobutanoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7750914
ethyl 4-[3-(methoxymethoxy)phenyl]-4-oxobutanoate
CID 175964150
ethyl 4-[4-(3-chloroprop-1-enyl)phenyl]-4-oxobutanoate
CID 169478270

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)butanoate?
The IUPAC name of ethyl 4-oxo-4-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)butanoate (CID 19774796) is ethyl 4-oxo-4-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)butanoate.
What is the SMILES notation for ethyl 4-oxo-4-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)butanoate?
The canonical SMILES for ethyl 4-oxo-4-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)butanoate is CCOC(=O)CCC(=O)c1ccc2c(c1)C(C)(C)C(C)C2(C)C.
What is the InChIKey of ethyl 4-oxo-4-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)butanoate?
The InChIKey is YNDVKSZMHPSQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-7-23-18(22)11-10-17(21)14-8-9-15-16(12-14)20(5,6)13(2)19(15,3)4/h8-9,12-13H,7,10-11H2,1-6H3.
What are the key properties of ethyl 4-oxo-4-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)butanoate?
ethyl 4-oxo-4-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)butanoate has a molecular weight of 316.44 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)butanoate is sourced from PubChem (CID 19774796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).