bis(6-heptoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-heptoxycarbonyl-6-nonoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid

C66H78O36 — CID 175125870

IUPACbis(6-heptoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-heptoxycarbonyl-6-nonoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid
SMILESCCCCCCCCCOC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)OCCCCCCC.CCCCCCCOC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O.CCCCCCCOC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
InChIInChI=1S/C28H38O12.2C19H20O12/c1-3-5-7-9-10-12-14-16-40-28(38)22-20(26(35)36)18(24(31)32)17(23(29)30)19(25(33)34)21(22)27(37)39-15-13-11-8-6-4-2;2*1-2-3-4-5-6-7-31-19(30)13-11(17(26)27)9(15(22)23)8(14(20)21)10(16(24)25)12(13)18(28)29/h3-16H2,1-2H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36);2*2-7H2,1H3,(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyFYMSNDTUAQFYOF-UHFFFAOYSA-N
MW1447.31 g/mol
LogP10.12
Rot. Bonds44

About bis(6-heptoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-heptoxycarbonyl-6-nonoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid

bis(6-heptoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-heptoxycarbonyl-6-nonoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid (PubChem CID 175125870) has the molecular formula C66H78O36 and a molecular weight of 1447.31 g/mol. Its IUPAC name is bis(6-heptoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-heptoxycarbonyl-6-nonoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid.

Molecular Properties

Compound Namebis(6-heptoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-heptoxycarbonyl-6-nonoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid
PubChem CID175125870
Molecular FormulaC66H78O36
Molecular Weight1447.31 g/mol
Exact Mass1446.43
IUPAC Namebis(6-heptoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-heptoxycarbonyl-6-nonoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid
SMILESCCCCCCCCCOC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)OCCCCCCC.CCCCCCCOC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O.CCCCCCCOC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
InChIInChI=1S/C28H38O12.2C19H20O12/c1-3-5-7-9-10-12-14-16-40-28(38)22-20(26(35)36)18(24(31)32)17(23(29)30)19(25(33)34)21(22)27(37)39-15-13-11-8-6-4-2;2*1-2-3-4-5-6-7-31-19(30)13-11(17(26)27)9(15(22)23)8(14(20)21)10(16(24)25)12(13)18(28)29/h3-16H2,1-2H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36);2*2-7H2,1H3,(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyFYMSNDTUAQFYOF-UHFFFAOYSA-N
XLogP10.12
TPSA627.40 Ų
H-Bond Donors14
H-Bond Acceptors22
Rotatable Bonds44
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001447.31
LogP ≤ 510.12
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-ethoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-ethoxycarbonyl-6-hexoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid
CID 175469455
4-octadecoxycarbonylbenzene-1,2,3-tricarboxylic acid
CID 141143977
diheptadecyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 101318094
dipentyl 3,4,5,6-tetramethylbenzene-1,2-dicarboxylate
CID 122444784
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
triicosyl benzene-1,2,3-tricarboxylate
CID 90768714
hexyl 4-amino-2,3,5,6-tetrafluorobenzoate
CID 102195533
copper;6-pentoxycarbonyltriazine-4,5-dicarboxylic acid
CID 175063962

Frequently Asked Questions

What is the IUPAC name of bis(6-heptoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-heptoxycarbonyl-6-nonoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid?
The IUPAC name of bis(6-heptoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-heptoxycarbonyl-6-nonoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid (CID 175125870) is bis(6-heptoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-heptoxycarbonyl-6-nonoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid.
What is the SMILES notation for bis(6-heptoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-heptoxycarbonyl-6-nonoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid?
The canonical SMILES for bis(6-heptoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-heptoxycarbonyl-6-nonoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid is CCCCCCCCCOC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)OCCCCCCC.CCCCCCCOC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O.CCCCCCCOC(=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-heptoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-heptoxycarbonyl-6-nonoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid?
The InChIKey is FYMSNDTUAQFYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O12.2C19H20O12/c1-3-5-7-9-10-12-14-16-40-28(38)22-20(26(35)36)18(24(31)32)17(23(29)30)19(25(33)34)21(22)27(37)39-15-13-11-8-6-4-2;2*1-2-3-4-5-6-7-31-19(30)13-11(17(26)27)9(15(22)23)8(14(20)21)10(16(24)25)12(13)18(28)29/h3-16H2,1-2H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36);2*2-7H2,1H3,(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29).
What are the key properties of bis(6-heptoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-heptoxycarbonyl-6-nonoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid?
bis(6-heptoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-heptoxycarbonyl-6-nonoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid has a molecular weight of 1447.31 g/mol, XLogP of 10.12, 44 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-heptoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-heptoxycarbonyl-6-nonoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid is sourced from PubChem (CID 175125870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).