2,4-bis[2-(2-butoxy-2-ethoxyethoxy)ethyl]benzene-1,3-dicarboxylic acid

C28H46O10 — CID 121375634

IUPAC2,4-bis[2-(2-butoxy-2-ethoxyethoxy)ethyl]benzene-1,3-dicarboxylic acid
SMILESCCCCOC(COCCc1ccc(C(=O)O)c(CCOCC(OCC)OCCCC)c1C(=O)O)OCC
InChIInChI=1S/C28H46O10/c1-5-9-15-37-24(35-7-3)19-33-17-13-21-11-12-23(27(29)30)22(26(21)28(31)32)14-18-34-20-25(36-8-4)38-16-10-6-2/h11-12,24-25H,5-10,13-20H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyDENUMXAPHCGPPF-UHFFFAOYSA-N
MW542.67 g/mol
LogP4.56
Rot. Bonds24

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

2,4-bis[2-(2-butoxy-2-ethoxyethoxy)ethyl]benzene-1,3-dicarboxylic acid (PubChem CID 121375634) has the molecular formula C28H46O10 and a molecular weight of 542.67 g/mol. Its IUPAC name is 2,4-bis[2-(2-butoxy-2-ethoxyethoxy)ethyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2,4-bis[2-(2-butoxy-2-ethoxyethoxy)ethyl]benzene-1,3-dicarboxylic acid
PubChem CID121375634
Molecular FormulaC28H46O10
Molecular Weight542.67 g/mol
Exact Mass542.31
IUPAC Name2,4-bis[2-(2-butoxy-2-ethoxyethoxy)ethyl]benzene-1,3-dicarboxylic acid
SMILESCCCCOC(COCCc1ccc(C(=O)O)c(CCOCC(OCC)OCCCC)c1C(=O)O)OCC
InChIInChI=1S/C28H46O10/c1-5-9-15-37-24(35-7-3)19-33-17-13-21-11-12-23(27(29)30)22(26(21)28(31)32)14-18-34-20-25(36-8-4)38-16-10-6-2/h11-12,24-25H,5-10,13-20H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyDENUMXAPHCGPPF-UHFFFAOYSA-N
XLogP4.56
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.67
LogP ≤ 54.56
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-(2-ethylhexoxy)ethoxy]ethyl]benzene-1,3-dicarboxylic acid
CID 121375739
2,4-dibutylbenzene-1,3-dicarboxylic acid
CID 23617934
2,4-bis[2-(1-octan-3-yloxyethoxy)ethyl]benzene-1,3-dicarboxylic acid
CID 121375738
3,4-bis[2-(2-ethoxy-2-hexoxyethoxy)butyl]phthalic acid
CID 121375623
2-[2-(2,2-dihexadecoxyethoxy)ethoxycarbonyl]benzoic acid
CID 139794002
2,4-bis[4-(2-hydroxyethoxy)butyl]benzene-1,3-dicarboxylic acid
CID 101322093
2,4-bis[3-(2-hydroxyethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid
CID 101322125
3-carbamoyl-2,6-dioctadecylbenzoic acid
CID 68723521
2,4-bis(10-methylundecyl)benzene-1,3-dicarboxylic acid
CID 89482451
2-heptyl-4-methylbenzene-1,3-dicarboxylic acid
CID 151074604
2-(2-ethoxyethyl)naphthalene-1,4,5,8-tetracarboxylic acid
CID 21265398
3-nonyl-4-octylphthalic acid
CID 54095595

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[2-(2-butoxy-2-ethoxyethoxy)ethyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 2,4-bis[2-(2-butoxy-2-ethoxyethoxy)ethyl]benzene-1,3-dicarboxylic acid (CID 121375634) is 2,4-bis[2-(2-butoxy-2-ethoxyethoxy)ethyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2,4-bis[2-(2-butoxy-2-ethoxyethoxy)ethyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2,4-bis[2-(2-butoxy-2-ethoxyethoxy)ethyl]benzene-1,3-dicarboxylic acid is CCCCOC(COCCc1ccc(C(=O)O)c(CCOCC(OCC)OCCCC)c1C(=O)O)OCC.
What is the InChIKey of 2,4-bis[2-(2-butoxy-2-ethoxyethoxy)ethyl]benzene-1,3-dicarboxylic acid?
The InChIKey is DENUMXAPHCGPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O10/c1-5-9-15-37-24(35-7-3)19-33-17-13-21-11-12-23(27(29)30)22(26(21)28(31)32)14-18-34-20-25(36-8-4)38-16-10-6-2/h11-12,24-25H,5-10,13-20H2,1-4H3,(H,29,30)(H,31,32).
What are the key properties of 2,4-bis[2-(2-butoxy-2-ethoxyethoxy)ethyl]benzene-1,3-dicarboxylic acid?
2,4-bis[2-(2-butoxy-2-ethoxyethoxy)ethyl]benzene-1,3-dicarboxylic acid has a molecular weight of 542.67 g/mol, XLogP of 4.56, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[2-(2-butoxy-2-ethoxyethoxy)ethyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 121375634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).