3,4-bis[1-[1-[1-(2-ethylhexoxy)ethoxy]ethoxy]ethyl]phthalic acid

C36H62O10 — CID 121375751

IUPAC3,4-bis[1-[1-[1-(2-ethylhexoxy)ethoxy]ethoxy]ethyl]phthalic acid
SMILESCCCCC(CC)COC(C)OC(C)OC(C)c1ccc(C(=O)O)c(C(=O)O)c1C(C)OC(C)OC(C)OCC(CC)CCCC
InChIInChI=1S/C36H62O10/c1-11-15-17-29(13-3)21-41-25(7)45-27(9)43-23(5)31-19-20-32(35(37)38)34(36(39)40)33(31)24(6)44-28(10)46-26(8)42-22-30(14-4)18-16-12-2/h19-20,23-30H,11-18,21-22H2,1-10H3,(H,37,38)(H,39,40)
InChIKeyWTWYSGDYQPYSDO-UHFFFAOYSA-N
MW654.88 g/mol
LogP9.12
Rot. Bonds26

About 3,4-bis[1-[1-[1-(2-ethylhexoxy)ethoxy]ethoxy]ethyl]phthalic acid

3,4-bis[1-[1-[1-(2-ethylhexoxy)ethoxy]ethoxy]ethyl]phthalic acid (PubChem CID 121375751) has the molecular formula C36H62O10 and a molecular weight of 654.88 g/mol. Its IUPAC name is 3,4-bis[1-[1-[1-(2-ethylhexoxy)ethoxy]ethoxy]ethyl]phthalic acid.

Molecular Properties

Compound Name3,4-bis[1-[1-[1-(2-ethylhexoxy)ethoxy]ethoxy]ethyl]phthalic acid
PubChem CID121375751
Molecular FormulaC36H62O10
Molecular Weight654.88 g/mol
Exact Mass654.43
IUPAC Name3,4-bis[1-[1-[1-(2-ethylhexoxy)ethoxy]ethoxy]ethyl]phthalic acid
SMILESCCCCC(CC)COC(C)OC(C)OC(C)c1ccc(C(=O)O)c(C(=O)O)c1C(C)OC(C)OC(C)OCC(CC)CCCC
InChIInChI=1S/C36H62O10/c1-11-15-17-29(13-3)21-41-25(7)45-27(9)43-23(5)31-19-20-32(35(37)38)34(36(39)40)33(31)24(6)44-28(10)46-26(8)42-22-30(14-4)18-16-12-2/h19-20,23-30H,11-18,21-22H2,1-10H3,(H,37,38)(H,39,40)
InChIKeyWTWYSGDYQPYSDO-UHFFFAOYSA-N
XLogP9.12
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.88
LogP ≤ 59.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,4-bis[1-[1-(1-ethoxyethoxy)ethoxy]ethyl]phthalic acid
CID 121375656
2,3-bis[1-(1-butoxyethoxy)ethyl]terephthalic acid
CID 121375638
4-(2-ethylhexoxycarbonyl)benzene-1,2,3-tricarboxylic acid
CID 141451805
2,3,4-tris(2-ethylhexoxycarbonyl)benzoic acid
CID 141011156
2,4-bis[2-(1-octan-3-yloxyethoxy)ethyl]benzene-1,3-dicarboxylic acid
CID 121375738
3,4-bis(2,4-diethyloctyl)phthalic acid
CID 66941254
(2S)-2-(2-ethylhexoxy)propanoic acid
CID 104875836
2-(2-ethylhexoxy)-3,4-bis(2-ethylhexyl)benzoic acid
CID 174999561
2,4-bis[2-[2-(2-ethylhexoxy)ethoxy]ethyl]benzene-1,3-dicarboxylic acid
CID 121375739
3,4-di(decan-4-yl)phthalic acid
CID 118111272
4-butan-2-yl-3-heptylphthalic acid
CID 69471939
2-(2-ethylhexoxy)-6-methylpyridine-3-carboxylic acid
CID 63514366

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[1-[1-[1-(2-ethylhexoxy)ethoxy]ethoxy]ethyl]phthalic acid?
The IUPAC name of 3,4-bis[1-[1-[1-(2-ethylhexoxy)ethoxy]ethoxy]ethyl]phthalic acid (CID 121375751) is 3,4-bis[1-[1-[1-(2-ethylhexoxy)ethoxy]ethoxy]ethyl]phthalic acid.
What is the SMILES notation for 3,4-bis[1-[1-[1-(2-ethylhexoxy)ethoxy]ethoxy]ethyl]phthalic acid?
The canonical SMILES for 3,4-bis[1-[1-[1-(2-ethylhexoxy)ethoxy]ethoxy]ethyl]phthalic acid is CCCCC(CC)COC(C)OC(C)OC(C)c1ccc(C(=O)O)c(C(=O)O)c1C(C)OC(C)OC(C)OCC(CC)CCCC.
What is the InChIKey of 3,4-bis[1-[1-[1-(2-ethylhexoxy)ethoxy]ethoxy]ethyl]phthalic acid?
The InChIKey is WTWYSGDYQPYSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62O10/c1-11-15-17-29(13-3)21-41-25(7)45-27(9)43-23(5)31-19-20-32(35(37)38)34(36(39)40)33(31)24(6)44-28(10)46-26(8)42-22-30(14-4)18-16-12-2/h19-20,23-30H,11-18,21-22H2,1-10H3,(H,37,38)(H,39,40).
What are the key properties of 3,4-bis[1-[1-[1-(2-ethylhexoxy)ethoxy]ethoxy]ethyl]phthalic acid?
3,4-bis[1-[1-[1-(2-ethylhexoxy)ethoxy]ethoxy]ethyl]phthalic acid has a molecular weight of 654.88 g/mol, XLogP of 9.12, 26 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[1-[1-[1-(2-ethylhexoxy)ethoxy]ethoxy]ethyl]phthalic acid is sourced from PubChem (CID 121375751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).