3,4-bis[2-(2-ethoxy-2-hexoxyethoxy)butyl]phthalic acid

C36H62O10 — CID 121375623

IUPAC3,4-bis[2-(2-ethoxy-2-hexoxyethoxy)butyl]phthalic acid
SMILESCCCCCCOC(COC(CC)Cc1ccc(C(=O)O)c(C(=O)O)c1CC(CC)OCC(OCC)OCCCCCC)OCC
InChIInChI=1S/C36H62O10/c1-7-13-15-17-21-43-32(41-11-5)25-45-28(9-3)23-27-19-20-30(35(37)38)34(36(39)40)31(27)24-29(10-4)46-26-33(42-12-6)44-22-18-16-14-8-2/h19-20,28-29,32-33H,7-18,21-26H2,1-6H3,(H,37,38)(H,39,40)
InChIKeyACWYXLQXNJBCIT-UHFFFAOYSA-N
MW654.88 g/mol
LogP7.68
Rot. Bonds30

About 3,4-bis[2-(2-ethoxy-2-hexoxyethoxy)butyl]phthalic acid

3,4-bis[2-(2-ethoxy-2-hexoxyethoxy)butyl]phthalic acid (PubChem CID 121375623) has the molecular formula C36H62O10 and a molecular weight of 654.88 g/mol. Its IUPAC name is 3,4-bis[2-(2-ethoxy-2-hexoxyethoxy)butyl]phthalic acid.

Molecular Properties

Compound Name3,4-bis[2-(2-ethoxy-2-hexoxyethoxy)butyl]phthalic acid
PubChem CID121375623
Molecular FormulaC36H62O10
Molecular Weight654.88 g/mol
Exact Mass654.43
IUPAC Name3,4-bis[2-(2-ethoxy-2-hexoxyethoxy)butyl]phthalic acid
SMILESCCCCCCOC(COC(CC)Cc1ccc(C(=O)O)c(C(=O)O)c1CC(CC)OCC(OCC)OCCCCCC)OCC
InChIInChI=1S/C36H62O10/c1-7-13-15-17-21-43-32(41-11-5)25-45-28(9-3)23-27-19-20-30(35(37)38)34(36(39)40)31(27)24-29(10-4)46-26-33(42-12-6)44-22-18-16-14-8-2/h19-20,28-29,32-33H,7-18,21-26H2,1-6H3,(H,37,38)(H,39,40)
InChIKeyACWYXLQXNJBCIT-UHFFFAOYSA-N
XLogP7.68
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.88
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-butoxy-2-ethoxyethoxy)ethyl]benzene-1,3-dicarboxylic acid
CID 121375634
3-(2-methylpropyl)-4-undecylphthalic acid
CID 69470722
4-decyl-3-(2-methylpropyl)phthalic acid
CID 69472278
4-ethyl-3-pentadecylphthalic acid
CID 69473605
3-nonyl-4-octylphthalic acid
CID 54095595
3,4-bis(2,4-diethyloctyl)phthalic acid
CID 66941254
bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid
CID 87150790
4-propyl-3-undecylphthalic acid
CID 69473575
2,4-bis[2-(1-octan-3-yloxyethoxy)ethyl]benzene-1,3-dicarboxylic acid
CID 121375738
4-octadecoxycarbonylbenzene-1,2,3-tricarboxylic acid
CID 141143977
6-[2-[1,3-di(tetradecoxy)propan-2-yloxy]-1-ethoxyethoxy]-3-formyl-2-hydroxybenzoic acid
CID 10283804
didecyl benzene-1,2-dicarboxylate;3,4-didecylphthalic acid
CID 161379743

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[2-(2-ethoxy-2-hexoxyethoxy)butyl]phthalic acid?
The IUPAC name of 3,4-bis[2-(2-ethoxy-2-hexoxyethoxy)butyl]phthalic acid (CID 121375623) is 3,4-bis[2-(2-ethoxy-2-hexoxyethoxy)butyl]phthalic acid.
What is the SMILES notation for 3,4-bis[2-(2-ethoxy-2-hexoxyethoxy)butyl]phthalic acid?
The canonical SMILES for 3,4-bis[2-(2-ethoxy-2-hexoxyethoxy)butyl]phthalic acid is CCCCCCOC(COC(CC)Cc1ccc(C(=O)O)c(C(=O)O)c1CC(CC)OCC(OCC)OCCCCCC)OCC.
What is the InChIKey of 3,4-bis[2-(2-ethoxy-2-hexoxyethoxy)butyl]phthalic acid?
The InChIKey is ACWYXLQXNJBCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62O10/c1-7-13-15-17-21-43-32(41-11-5)25-45-28(9-3)23-27-19-20-30(35(37)38)34(36(39)40)31(27)24-29(10-4)46-26-33(42-12-6)44-22-18-16-14-8-2/h19-20,28-29,32-33H,7-18,21-26H2,1-6H3,(H,37,38)(H,39,40).
What are the key properties of 3,4-bis[2-(2-ethoxy-2-hexoxyethoxy)butyl]phthalic acid?
3,4-bis[2-(2-ethoxy-2-hexoxyethoxy)butyl]phthalic acid has a molecular weight of 654.88 g/mol, XLogP of 7.68, 30 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[2-(2-ethoxy-2-hexoxyethoxy)butyl]phthalic acid is sourced from PubChem (CID 121375623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).