3-(2-ethylhexyl)benzene-1,2,4,5-tetracarboxylic acid;tetraoctyl benzene-1,2,4,5-tetracarboxylate

C60H92O16 — CID 175922587

IUPAC3-(2-ethylhexyl)benzene-1,2,4,5-tetracarboxylic acid;tetraoctyl benzene-1,2,4,5-tetracarboxylate
SMILESCCCCC(CC)Cc1c(C(=O)O)c(C(=O)O)cc(C(=O)O)c1C(=O)O.CCCCCCCCOC(=O)c1cc(C(=O)OCCCCCCCC)c(C(=O)OCCCCCCCC)cc1C(=O)OCCCCCCCC
InChIInChI=1S/C42H70O8.C18H22O8/c1-5-9-13-17-21-25-29-47-39(43)35-33-37(41(45)49-31-27-23-19-15-11-7-3)38(42(46)50-32-28-24-20-16-12-8-4)34-36(35)40(44)48-30-26-22-18-14-10-6-2;1-3-5-6-9(4-2)7-10-13(17(23)24)11(15(19)20)8-12(16(21)22)14(10)18(25)26/h33-34H,5-32H2,1-4H3;8-9H,3-7H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyNHTVMBGJTMROGW-UHFFFAOYSA-N
MW1069.38 g/mol
LogP14.99
Rot. Bonds42

About 3-(2-ethylhexyl)benzene-1,2,4,5-tetracarboxylic acid;tetraoctyl benzene-1,2,4,5-tetracarboxylate

3-(2-ethylhexyl)benzene-1,2,4,5-tetracarboxylic acid;tetraoctyl benzene-1,2,4,5-tetracarboxylate (PubChem CID 175922587) has the molecular formula C60H92O16 and a molecular weight of 1069.38 g/mol. Its IUPAC name is 3-(2-ethylhexyl)benzene-1,2,4,5-tetracarboxylic acid;tetraoctyl benzene-1,2,4,5-tetracarboxylate.

Molecular Properties

Compound Name3-(2-ethylhexyl)benzene-1,2,4,5-tetracarboxylic acid;tetraoctyl benzene-1,2,4,5-tetracarboxylate
PubChem CID175922587
Molecular FormulaC60H92O16
Molecular Weight1069.38 g/mol
Exact Mass1068.64
IUPAC Name3-(2-ethylhexyl)benzene-1,2,4,5-tetracarboxylic acid;tetraoctyl benzene-1,2,4,5-tetracarboxylate
SMILESCCCCC(CC)Cc1c(C(=O)O)c(C(=O)O)cc(C(=O)O)c1C(=O)O.CCCCCCCCOC(=O)c1cc(C(=O)OCCCCCCCC)c(C(=O)OCCCCCCCC)cc1C(=O)OCCCCCCCC
InChIInChI=1S/C42H70O8.C18H22O8/c1-5-9-13-17-21-25-29-47-39(43)35-33-37(41(45)49-31-27-23-19-15-11-7-3)38(42(46)50-32-28-24-20-16-12-8-4)34-36(35)40(44)48-30-26-22-18-14-10-6-2;1-3-5-6-9(4-2)7-10-13(17(23)24)11(15(19)20)8-12(16(21)22)14(10)18(25)26/h33-34H,5-32H2,1-4H3;8-9H,3-7H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyNHTVMBGJTMROGW-UHFFFAOYSA-N
XLogP14.99
TPSA254.40 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds42
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.38
LogP ≤ 514.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

4-octadecoxycarbonylbenzene-1,2,3-tricarboxylic acid
CID 141143977
1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
CID 3020636
2-(2-ethylhexyl)-3-hexylterephthalic acid
CID 174230250
3-octoxycarbonylphthalic acid
CID 141109904
4-(2-ethylhexoxycarbonyl)benzene-1,2,3-tricarboxylic acid
CID 141451805
4-amino-2-hexoxycarbonylbenzoic acid
CID 101454574
4-decoxycarbonylbenzene-1,3-dicarboxylic acid
CID 22598132
2,3,4-tris(2-ethylhexoxycarbonyl)benzoic acid
CID 141011156
3,4-bis(2,4-diethyloctyl)phthalic acid
CID 66941254
5-amino-2-octoxycarbonylbenzoic acid
CID 141472571
2-O-(2-ethylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720158
2,5-bis(tetradecoxycarbonyl)benzoic acid
CID 175357283

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexyl)benzene-1,2,4,5-tetracarboxylic acid;tetraoctyl benzene-1,2,4,5-tetracarboxylate?
The IUPAC name of 3-(2-ethylhexyl)benzene-1,2,4,5-tetracarboxylic acid;tetraoctyl benzene-1,2,4,5-tetracarboxylate (CID 175922587) is 3-(2-ethylhexyl)benzene-1,2,4,5-tetracarboxylic acid;tetraoctyl benzene-1,2,4,5-tetracarboxylate.
What is the SMILES notation for 3-(2-ethylhexyl)benzene-1,2,4,5-tetracarboxylic acid;tetraoctyl benzene-1,2,4,5-tetracarboxylate?
The canonical SMILES for 3-(2-ethylhexyl)benzene-1,2,4,5-tetracarboxylic acid;tetraoctyl benzene-1,2,4,5-tetracarboxylate is CCCCC(CC)Cc1c(C(=O)O)c(C(=O)O)cc(C(=O)O)c1C(=O)O.CCCCCCCCOC(=O)c1cc(C(=O)OCCCCCCCC)c(C(=O)OCCCCCCCC)cc1C(=O)OCCCCCCCC.
What is the InChIKey of 3-(2-ethylhexyl)benzene-1,2,4,5-tetracarboxylic acid;tetraoctyl benzene-1,2,4,5-tetracarboxylate?
The InChIKey is NHTVMBGJTMROGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H70O8.C18H22O8/c1-5-9-13-17-21-25-29-47-39(43)35-33-37(41(45)49-31-27-23-19-15-11-7-3)38(42(46)50-32-28-24-20-16-12-8-4)34-36(35)40(44)48-30-26-22-18-14-10-6-2;1-3-5-6-9(4-2)7-10-13(17(23)24)11(15(19)20)8-12(16(21)22)14(10)18(25)26/h33-34H,5-32H2,1-4H3;8-9H,3-7H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 3-(2-ethylhexyl)benzene-1,2,4,5-tetracarboxylic acid;tetraoctyl benzene-1,2,4,5-tetracarboxylate?
3-(2-ethylhexyl)benzene-1,2,4,5-tetracarboxylic acid;tetraoctyl benzene-1,2,4,5-tetracarboxylate has a molecular weight of 1069.38 g/mol, XLogP of 14.99, 42 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexyl)benzene-1,2,4,5-tetracarboxylic acid;tetraoctyl benzene-1,2,4,5-tetracarboxylate is sourced from PubChem (CID 175922587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).