bis(6-ethoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-ethoxycarbonyl-6-hexoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid

C48H42O36 — CID 175469455

IUPACbis(6-ethoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-ethoxycarbonyl-6-hexoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid
SMILESCCCCCCOC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)OCC.CCOC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O.CCOC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
InChIInChI=1S/C20H22O12.2C14H10O12/c1-3-5-6-7-8-32-20(30)14-12(18(27)28)10(16(23)24)9(15(21)22)11(17(25)26)13(14)19(29)31-4-2;2*1-2-26-14(25)8-6(12(21)22)4(10(17)18)3(9(15)16)5(11(19)20)7(8)13(23)24/h3-8H2,1-2H3,(H,21,22)(H,23,24)(H,25,26)(H,27,28);2*2H2,1H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyWELAWYSFXNGOGJ-UHFFFAOYSA-N
MW1194.83 g/mol
LogP3.10
Rot. Bonds26

About bis(6-ethoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-ethoxycarbonyl-6-hexoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid

bis(6-ethoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-ethoxycarbonyl-6-hexoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid (PubChem CID 175469455) has the molecular formula C48H42O36 and a molecular weight of 1194.83 g/mol. Its IUPAC name is bis(6-ethoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-ethoxycarbonyl-6-hexoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid.

Molecular Properties

Compound Namebis(6-ethoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-ethoxycarbonyl-6-hexoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid
PubChem CID175469455
Molecular FormulaC48H42O36
Molecular Weight1194.83 g/mol
Exact Mass1194.15
IUPAC Namebis(6-ethoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-ethoxycarbonyl-6-hexoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid
SMILESCCCCCCOC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)OCC.CCOC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O.CCOC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
InChIInChI=1S/C20H22O12.2C14H10O12/c1-3-5-6-7-8-32-20(30)14-12(18(27)28)10(16(23)24)9(15(21)22)11(17(25)26)13(14)19(29)31-4-2;2*1-2-26-14(25)8-6(12(21)22)4(10(17)18)3(9(15)16)5(11(19)20)7(8)13(23)24/h3-8H2,1-2H3,(H,21,22)(H,23,24)(H,25,26)(H,27,28);2*2H2,1H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyWELAWYSFXNGOGJ-UHFFFAOYSA-N
XLogP3.10
TPSA627.40 Ų
H-Bond Donors14
H-Bond Acceptors22
Rotatable Bonds26
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001194.83
LogP ≤ 53.10
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis(6-heptoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-heptoxycarbonyl-6-nonoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid
CID 175125870
dipentyl 3,4,5,6-tetramethylbenzene-1,2-dicarboxylate
CID 122444784
4-octadecoxycarbonylbenzene-1,2,3-tricarboxylic acid
CID 141143977
diheptadecyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 101318094
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223
tetraundecyl benzene-1,2,3,4-tetracarboxylate
CID 141409401
3-octoxycarbonylphthalic acid
CID 141109904
5,6-bis(dodecoxycarbonyl)pyrazine-2,3-dicarboxylic acid
CID 20554664
6-[2,3,4-tricarboxy-5-(11-methyldodecoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid
CID 174325049
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
ethyl tetradecyl carbonate
CID 6421505
ethyl heptadecyl carbonate
CID 6421524

Frequently Asked Questions

What is the IUPAC name of bis(6-ethoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-ethoxycarbonyl-6-hexoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid?
The IUPAC name of bis(6-ethoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-ethoxycarbonyl-6-hexoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid (CID 175469455) is bis(6-ethoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-ethoxycarbonyl-6-hexoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid.
What is the SMILES notation for bis(6-ethoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-ethoxycarbonyl-6-hexoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid?
The canonical SMILES for bis(6-ethoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-ethoxycarbonyl-6-hexoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid is CCCCCCOC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)OCC.CCOC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O.CCOC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O.
What is the InChIKey of bis(6-ethoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-ethoxycarbonyl-6-hexoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid?
The InChIKey is WELAWYSFXNGOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O12.2C14H10O12/c1-3-5-6-7-8-32-20(30)14-12(18(27)28)10(16(23)24)9(15(21)22)11(17(25)26)13(14)19(29)31-4-2;2*1-2-26-14(25)8-6(12(21)22)4(10(17)18)3(9(15)16)5(11(19)20)7(8)13(23)24/h3-8H2,1-2H3,(H,21,22)(H,23,24)(H,25,26)(H,27,28);2*2H2,1H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24).
What are the key properties of bis(6-ethoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-ethoxycarbonyl-6-hexoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid?
bis(6-ethoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-ethoxycarbonyl-6-hexoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid has a molecular weight of 1194.83 g/mol, XLogP of 3.10, 26 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-ethoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-ethoxycarbonyl-6-hexoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid is sourced from PubChem (CID 175469455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).