ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate

C13H16O5 — CID 138479505

IUPACethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)OCCOCCO2
InChIInChI=1S/C13H16O5/c1-2-16-13(14)10-3-4-11-12(9-10)18-8-6-15-5-7-17-11/h3-4,9H,2,5-8H2,1H3
InChIKeyOIKZGGXWWNVOOB-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.65
Rot. Bonds2

About ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate

ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate (PubChem CID 138479505) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate.

Molecular Properties

Compound Nameethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
PubChem CID138479505
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Nameethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)OCCOCCO2
InChIInChI=1S/C13H16O5/c1-2-16-13(14)10-3-4-11-12(9-10)18-8-6-15-5-7-17-11/h3-4,9H,2,5-8H2,1H3
InChIKeyOIKZGGXWWNVOOB-UHFFFAOYSA-N
XLogP1.65
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarboxylate
CID 3590202
2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 3457414
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657
2-(diethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate;hydrochloride
CID 2864468
1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone
CID 3935960
2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate chloride
CID 21228916
ethyl (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-oxopropanoate
CID 97035578
ethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate
CID 138478950
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 54315813
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2584345
ethyl 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxylate
CID 31535174
2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
CID 6922950

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate?
The IUPAC name of ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate (CID 138479505) is ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate.
What is the SMILES notation for ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate?
The canonical SMILES for ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate is CCOC(=O)c1ccc2c(c1)OCCOCCO2.
What is the InChIKey of ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate?
The InChIKey is OIKZGGXWWNVOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-2-16-13(14)10-3-4-11-12(9-10)18-8-6-15-5-7-17-11/h3-4,9H,2,5-8H2,1H3.
What are the key properties of ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate?
ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate is sourced from PubChem (CID 138479505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).