3,4-bis(2,4-diethyloctyl)phthalic acid

C32H54O4 — CID 66941254

IUPAC3,4-bis(2,4-diethyloctyl)phthalic acid
SMILESCCCCC(CC)CC(CC)Cc1ccc(C(=O)O)c(C(=O)O)c1CC(CC)CC(CC)CCCC
InChIInChI=1S/C32H54O4/c1-7-13-15-23(9-3)19-25(11-5)21-27-17-18-28(31(33)34)30(32(35)36)29(27)22-26(12-6)20-24(10-4)16-14-8-2/h17-18,23-26H,7-16,19-22H2,1-6H3,(H,33,34)(H,35,36)
InChIKeyVQOQQHFLZQEBOM-UHFFFAOYSA-N
MW502.78 g/mol
LogP9.43
Rot. Bonds20

About 3,4-bis(2,4-diethyloctyl)phthalic acid

3,4-bis(2,4-diethyloctyl)phthalic acid (PubChem CID 66941254) has the molecular formula C32H54O4 and a molecular weight of 502.78 g/mol. Its IUPAC name is 3,4-bis(2,4-diethyloctyl)phthalic acid.

Molecular Properties

Compound Name3,4-bis(2,4-diethyloctyl)phthalic acid
PubChem CID66941254
Molecular FormulaC32H54O4
Molecular Weight502.78 g/mol
Exact Mass502.40
IUPAC Name3,4-bis(2,4-diethyloctyl)phthalic acid
SMILESCCCCC(CC)CC(CC)Cc1ccc(C(=O)O)c(C(=O)O)c1CC(CC)CC(CC)CCCC
InChIInChI=1S/C32H54O4/c1-7-13-15-23(9-3)19-25(11-5)21-27-17-18-28(31(33)34)30(32(35)36)29(27)22-26(12-6)20-24(10-4)16-14-8-2/h17-18,23-26H,7-16,19-22H2,1-6H3,(H,33,34)(H,35,36)
InChIKeyVQOQQHFLZQEBOM-UHFFFAOYSA-N
XLogP9.43
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.78
LogP ≤ 59.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-ethylhexoxy)-3,4-bis(2-ethylhexyl)benzoic acid
CID 174999561
2,4-bis(2-ethylhexyl)benzene-1,3-dicarboxylate
CID 22020305
3,4-bis(3-ethylpentyl)phthalic acid
CID 23514274
2-(2-ethylhexyl)-3-hexylterephthalic acid
CID 174230250
3-(2-methylpropyl)-4-undecylphthalic acid
CID 69470722
4-(2-ethylhexoxycarbonyl)benzene-1,2,3-tricarboxylic acid
CID 141451805
4-decyl-3-(2-methylpropyl)phthalic acid
CID 69472278
3-(2-ethylhexyl)benzene-1,2,4,5-tetracarboxylic acid;tetraoctyl benzene-1,2,4,5-tetracarboxylate
CID 175922587
2,4-bis[2-[2-(2-ethylhexoxy)ethoxy]ethyl]benzene-1,3-dicarboxylic acid
CID 121375739
2,3,4-tris(2-ethylhexoxycarbonyl)benzoic acid
CID 141011156
4-ethyl-3-pentadecylphthalic acid
CID 69473605
3-nonyl-4-octylphthalic acid
CID 54095595

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(2,4-diethyloctyl)phthalic acid?
The IUPAC name of 3,4-bis(2,4-diethyloctyl)phthalic acid (CID 66941254) is 3,4-bis(2,4-diethyloctyl)phthalic acid.
What is the SMILES notation for 3,4-bis(2,4-diethyloctyl)phthalic acid?
The canonical SMILES for 3,4-bis(2,4-diethyloctyl)phthalic acid is CCCCC(CC)CC(CC)Cc1ccc(C(=O)O)c(C(=O)O)c1CC(CC)CC(CC)CCCC.
What is the InChIKey of 3,4-bis(2,4-diethyloctyl)phthalic acid?
The InChIKey is VQOQQHFLZQEBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O4/c1-7-13-15-23(9-3)19-25(11-5)21-27-17-18-28(31(33)34)30(32(35)36)29(27)22-26(12-6)20-24(10-4)16-14-8-2/h17-18,23-26H,7-16,19-22H2,1-6H3,(H,33,34)(H,35,36).
What are the key properties of 3,4-bis(2,4-diethyloctyl)phthalic acid?
3,4-bis(2,4-diethyloctyl)phthalic acid has a molecular weight of 502.78 g/mol, XLogP of 9.43, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(2,4-diethyloctyl)phthalic acid is sourced from PubChem (CID 66941254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).