1-O-(2,3-dihydro-1H-inden-1-yl) 3-O-ethyl 2-ethylpropanedioate

C16H20O4 — CID 57028303

IUPAC1-O-(2,3-dihydro-1H-inden-1-yl) 3-O-ethyl 2-ethylpropanedioate
SMILESCCOC(=O)C(CC)C(=O)OC1CCc2ccccc21
InChIInChI=1S/C16H20O4/c1-3-12(15(17)19-4-2)16(18)20-14-10-9-11-7-5-6-8-13(11)14/h5-8,12,14H,3-4,9-10H2,1-2H3
InChIKeyBGUCHDHTIIZPCU-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.81
Rot. Bonds5

About 1-O-(2,3-dihydro-1H-inden-1-yl) 3-O-ethyl 2-ethylpropanedioate

1-O-(2,3-dihydro-1H-inden-1-yl) 3-O-ethyl 2-ethylpropanedioate (PubChem CID 57028303) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 1-O-(2,3-dihydro-1H-inden-1-yl) 3-O-ethyl 2-ethylpropanedioate.

Molecular Properties

Compound Name1-O-(2,3-dihydro-1H-inden-1-yl) 3-O-ethyl 2-ethylpropanedioate
PubChem CID57028303
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name1-O-(2,3-dihydro-1H-inden-1-yl) 3-O-ethyl 2-ethylpropanedioate
SMILESCCOC(=O)C(CC)C(=O)OC1CCc2ccccc21
InChIInChI=1S/C16H20O4/c1-3-12(15(17)19-4-2)16(18)20-14-10-9-11-7-5-6-8-13(11)14/h5-8,12,14H,3-4,9-10H2,1-2H3
InChIKeyBGUCHDHTIIZPCU-UHFFFAOYSA-N
XLogP2.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydro-1H-inden-1-yl 2-methylbutanoate
CID 59254180
2,3-dihydro-1H-inden-1-yl 2,2-dimethylpropanoate
CID 10262840
chloromethyl [(1R)-2,3-dihydro-1H-inden-1-yl] carbonate
CID 121218784
ethyl 2-[(1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]propanoate
CID 22599555
ethyl 2-amino-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetate;hydrochloride
CID 19385933
[(1S)-2,3-dihydro-1H-inden-1-yl] 2-[4,7,10-tris[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 101249884
ethyl (1R,2R)-1-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 10987788
(1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-ethylhexanoate
CID 142706898
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
1,2,3,4-tetrahydronaphthalen-1-yl 4-amino-3-methylbutanoate
CID 81072196
[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl] N-butylcarbamate
CID 102439446
ethyl (5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate
CID 124678849

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,3-dihydro-1H-inden-1-yl) 3-O-ethyl 2-ethylpropanedioate?
The IUPAC name of 1-O-(2,3-dihydro-1H-inden-1-yl) 3-O-ethyl 2-ethylpropanedioate (CID 57028303) is 1-O-(2,3-dihydro-1H-inden-1-yl) 3-O-ethyl 2-ethylpropanedioate.
What is the SMILES notation for 1-O-(2,3-dihydro-1H-inden-1-yl) 3-O-ethyl 2-ethylpropanedioate?
The canonical SMILES for 1-O-(2,3-dihydro-1H-inden-1-yl) 3-O-ethyl 2-ethylpropanedioate is CCOC(=O)C(CC)C(=O)OC1CCc2ccccc21.
What is the InChIKey of 1-O-(2,3-dihydro-1H-inden-1-yl) 3-O-ethyl 2-ethylpropanedioate?
The InChIKey is BGUCHDHTIIZPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-3-12(15(17)19-4-2)16(18)20-14-10-9-11-7-5-6-8-13(11)14/h5-8,12,14H,3-4,9-10H2,1-2H3.
What are the key properties of 1-O-(2,3-dihydro-1H-inden-1-yl) 3-O-ethyl 2-ethylpropanedioate?
1-O-(2,3-dihydro-1H-inden-1-yl) 3-O-ethyl 2-ethylpropanedioate has a molecular weight of 276.33 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,3-dihydro-1H-inden-1-yl) 3-O-ethyl 2-ethylpropanedioate is sourced from PubChem (CID 57028303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).