2,4-bis[2-(1-octan-3-yloxyethoxy)ethyl]benzene-1,3-dicarboxylic acid

C32H54O8 — CID 121375738

IUPAC2,4-bis[2-(1-octan-3-yloxyethoxy)ethyl]benzene-1,3-dicarboxylic acid
SMILESCCCCCC(CC)OC(C)OCCc1ccc(C(=O)O)c(CCOC(C)OC(CC)CCCCC)c1C(=O)O
InChIInChI=1S/C32H54O8/c1-7-11-13-15-26(9-3)39-23(5)37-21-19-25-17-18-29(31(33)34)28(30(25)32(35)36)20-22-38-24(6)40-27(10-4)16-14-12-8-2/h17-18,23-24,26-27H,7-16,19-22H2,1-6H3,(H,33,34)(H,35,36)
InChIKeyCRBAFPPYOLIXPB-UHFFFAOYSA-N
MW566.78 g/mol
LogP7.64
Rot. Bonds24

About 2,4-bis[2-(1-octan-3-yloxyethoxy)ethyl]benzene-1,3-dicarboxylic acid

2,4-bis[2-(1-octan-3-yloxyethoxy)ethyl]benzene-1,3-dicarboxylic acid (PubChem CID 121375738) has the molecular formula C32H54O8 and a molecular weight of 566.78 g/mol. Its IUPAC name is 2,4-bis[2-(1-octan-3-yloxyethoxy)ethyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2,4-bis[2-(1-octan-3-yloxyethoxy)ethyl]benzene-1,3-dicarboxylic acid
PubChem CID121375738
Molecular FormulaC32H54O8
Molecular Weight566.78 g/mol
Exact Mass566.38
IUPAC Name2,4-bis[2-(1-octan-3-yloxyethoxy)ethyl]benzene-1,3-dicarboxylic acid
SMILESCCCCCC(CC)OC(C)OCCc1ccc(C(=O)O)c(CCOC(C)OC(CC)CCCCC)c1C(=O)O
InChIInChI=1S/C32H54O8/c1-7-11-13-15-26(9-3)39-23(5)37-21-19-25-17-18-29(31(33)34)28(30(25)32(35)36)20-22-38-24(6)40-27(10-4)16-14-12-8-2/h17-18,23-24,26-27H,7-16,19-22H2,1-6H3,(H,33,34)(H,35,36)
InChIKeyCRBAFPPYOLIXPB-UHFFFAOYSA-N
XLogP7.64
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.78
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,4-bis[2-[2-(2-ethylhexoxy)ethoxy]ethyl]benzene-1,3-dicarboxylic acid
CID 121375739
2,4-dibutylbenzene-1,3-dicarboxylic acid
CID 23617934
2,4-bis[2-(2-butoxy-2-ethoxyethoxy)ethyl]benzene-1,3-dicarboxylic acid
CID 121375634
2,3-bis[1-(1-butoxyethoxy)ethyl]terephthalic acid
CID 121375638
2,4-bis(10-methylundecyl)benzene-1,3-dicarboxylic acid
CID 89482451
3-[4-(2-methylprop-2-enoxy)hexyl]benzene-1,2,4-tricarboxylic acid
CID 68575853
3-butan-2-yl-4-nonylphthalic acid
CID 69471256
3-butan-2-yl-4-tridecylphthalic acid
CID 69471715
3-butan-2-yl-4-octylphthalic acid
CID 69473429
4-decyl-3-(2-methylpropyl)phthalic acid
CID 69472278
3-(2-methylpropyl)-4-undecylphthalic acid
CID 69470722
3,4-bis[1-[1-[1-(2-ethylhexoxy)ethoxy]ethoxy]ethyl]phthalic acid
CID 121375751

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[2-(1-octan-3-yloxyethoxy)ethyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 2,4-bis[2-(1-octan-3-yloxyethoxy)ethyl]benzene-1,3-dicarboxylic acid (CID 121375738) is 2,4-bis[2-(1-octan-3-yloxyethoxy)ethyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2,4-bis[2-(1-octan-3-yloxyethoxy)ethyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2,4-bis[2-(1-octan-3-yloxyethoxy)ethyl]benzene-1,3-dicarboxylic acid is CCCCCC(CC)OC(C)OCCc1ccc(C(=O)O)c(CCOC(C)OC(CC)CCCCC)c1C(=O)O.
What is the InChIKey of 2,4-bis[2-(1-octan-3-yloxyethoxy)ethyl]benzene-1,3-dicarboxylic acid?
The InChIKey is CRBAFPPYOLIXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O8/c1-7-11-13-15-26(9-3)39-23(5)37-21-19-25-17-18-29(31(33)34)28(30(25)32(35)36)20-22-38-24(6)40-27(10-4)16-14-12-8-2/h17-18,23-24,26-27H,7-16,19-22H2,1-6H3,(H,33,34)(H,35,36).
What are the key properties of 2,4-bis[2-(1-octan-3-yloxyethoxy)ethyl]benzene-1,3-dicarboxylic acid?
2,4-bis[2-(1-octan-3-yloxyethoxy)ethyl]benzene-1,3-dicarboxylic acid has a molecular weight of 566.78 g/mol, XLogP of 7.64, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[2-(1-octan-3-yloxyethoxy)ethyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 121375738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).