2,2-bis[2-(2-butoxy-2-ethoxyethoxy)ethyl]pentanedioic acid

C25H48O10 — CID 21394119

IUPAC2,2-bis[2-(2-butoxy-2-ethoxyethoxy)ethyl]pentanedioic acid
SMILESCCCCOC(COCCC(CCOCC(OCC)OCCCC)(CCC(=O)O)C(=O)O)OCC
InChIInChI=1S/C25H48O10/c1-5-9-15-34-22(32-7-3)19-30-17-13-25(24(28)29,12-11-21(26)27)14-18-31-20-23(33-8-4)35-16-10-6-2/h22-23H,5-20H2,1-4H3,(H,26,27)(H,28,29)
InChIKeyRCEJBERHQYMQFP-UHFFFAOYSA-N
MW508.65 g/mol
LogP4.09
Rot. Bonds26

About 2,2-bis[2-(2-butoxy-2-ethoxyethoxy)ethyl]pentanedioic acid

2,2-bis[2-(2-butoxy-2-ethoxyethoxy)ethyl]pentanedioic acid (PubChem CID 21394119) has the molecular formula C25H48O10 and a molecular weight of 508.65 g/mol. Its IUPAC name is 2,2-bis[2-(2-butoxy-2-ethoxyethoxy)ethyl]pentanedioic acid.

Molecular Properties

Compound Name2,2-bis[2-(2-butoxy-2-ethoxyethoxy)ethyl]pentanedioic acid
PubChem CID21394119
Molecular FormulaC25H48O10
Molecular Weight508.65 g/mol
Exact Mass508.32
IUPAC Name2,2-bis[2-(2-butoxy-2-ethoxyethoxy)ethyl]pentanedioic acid
SMILESCCCCOC(COCCC(CCOCC(OCC)OCCCC)(CCC(=O)O)C(=O)O)OCC
InChIInChI=1S/C25H48O10/c1-5-9-15-34-22(32-7-3)19-30-17-13-25(24(28)29,12-11-21(26)27)14-18-31-20-23(33-8-4)35-16-10-6-2/h22-23H,5-20H2,1-4H3,(H,26,27)(H,28,29)
InChIKeyRCEJBERHQYMQFP-UHFFFAOYSA-N
XLogP4.09
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.65
LogP ≤ 54.09
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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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[2-(2-butoxy-2-ethoxyethoxy)ethyl]pentanedioic acid?
The IUPAC name of 2,2-bis[2-(2-butoxy-2-ethoxyethoxy)ethyl]pentanedioic acid (CID 21394119) is 2,2-bis[2-(2-butoxy-2-ethoxyethoxy)ethyl]pentanedioic acid.
What is the SMILES notation for 2,2-bis[2-(2-butoxy-2-ethoxyethoxy)ethyl]pentanedioic acid?
The canonical SMILES for 2,2-bis[2-(2-butoxy-2-ethoxyethoxy)ethyl]pentanedioic acid is CCCCOC(COCCC(CCOCC(OCC)OCCCC)(CCC(=O)O)C(=O)O)OCC.
What is the InChIKey of 2,2-bis[2-(2-butoxy-2-ethoxyethoxy)ethyl]pentanedioic acid?
The InChIKey is RCEJBERHQYMQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O10/c1-5-9-15-34-22(32-7-3)19-30-17-13-25(24(28)29,12-11-21(26)27)14-18-31-20-23(33-8-4)35-16-10-6-2/h22-23H,5-20H2,1-4H3,(H,26,27)(H,28,29).
What are the key properties of 2,2-bis[2-(2-butoxy-2-ethoxyethoxy)ethyl]pentanedioic acid?
2,2-bis[2-(2-butoxy-2-ethoxyethoxy)ethyl]pentanedioic acid has a molecular weight of 508.65 g/mol, XLogP of 4.09, 26 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[2-(2-butoxy-2-ethoxyethoxy)ethyl]pentanedioic acid is sourced from PubChem (CID 21394119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).