4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate

C30H46O8 — CID 50905906

IUPAC4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
SMILESCCCCC(CC)COC(=O)c1cc(C(=O)OCC)c(C(=O)OCC)cc1C(=O)OCC(CC)CCCC
InChIInChI=1S/C30H46O8/c1-7-13-15-21(9-3)19-37-29(33)25-17-23(27(31)35-11-5)24(28(32)36-12-6)18-26(25)30(34)38-20-22(10-4)16-14-8-2/h17-18,21-22H,7-16,19-20H2,1-6H3
InChIKeyNEVDBIUNQTZWEC-UHFFFAOYSA-N
MW534.69 g/mol
LogP6.79
Rot. Bonds18

About 4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate

4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate (PubChem CID 50905906) has the molecular formula C30H46O8 and a molecular weight of 534.69 g/mol. Its IUPAC name is 4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate.

Molecular Properties

Compound Name4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
PubChem CID50905906
Molecular FormulaC30H46O8
Molecular Weight534.69 g/mol
Exact Mass534.32
IUPAC Name4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
SMILESCCCCC(CC)COC(=O)c1cc(C(=O)OCC)c(C(=O)OCC)cc1C(=O)OCC(CC)CCCC
InChIInChI=1S/C30H46O8/c1-7-13-15-21(9-3)19-37-29(33)25-17-23(27(31)35-11-5)24(28(32)36-12-6)18-26(25)30(34)38-20-22(10-4)16-14-8-2/h17-18,21-22H,7-16,19-20H2,1-6H3
InChIKeyNEVDBIUNQTZWEC-UHFFFAOYSA-N
XLogP6.79
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.69
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate with MolForge

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Related Compounds

1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate
CID 42580152
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
1-O,4-O-dibutyl 2-O-(2-ethylhexyl) benzene-1,2,4-tricarboxylate
CID 175702841
2-ethylhexyl 2,4-diamino-3-methylbenzoate
CID 57072816
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518
2,3,4-tris(2-ethylhexoxycarbonyl)benzoic acid
CID 141011156
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;1,2-dichlorobenzene
CID 67686577
4-(2-ethylhexoxycarbonyl)benzene-1,2,3-tricarboxylic acid
CID 141451805
2-ethylhexyl 2,3-dihydroxybenzoate
CID 175413950
2-ethylhexyl 5-amino-2-bromobenzoate
CID 63446887
2-ethylhexyl 2-carbamoyl-4-hydroxybenzoate
CID 67824310

Frequently Asked Questions

What is the IUPAC name of 4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate?
The IUPAC name of 4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate (CID 50905906) is 4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate.
What is the SMILES notation for 4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate?
The canonical SMILES for 4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate is CCCCC(CC)COC(=O)c1cc(C(=O)OCC)c(C(=O)OCC)cc1C(=O)OCC(CC)CCCC.
What is the InChIKey of 4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate?
The InChIKey is NEVDBIUNQTZWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O8/c1-7-13-15-21(9-3)19-37-29(33)25-17-23(27(31)35-11-5)24(28(32)36-12-6)18-26(25)30(34)38-20-22(10-4)16-14-8-2/h17-18,21-22H,7-16,19-20H2,1-6H3.
What are the key properties of 4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate?
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate has a molecular weight of 534.69 g/mol, XLogP of 6.79, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate is sourced from PubChem (CID 50905906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).