2,2-bis[1-(2-hexoxyethoxy)ethyl]hexanedioic acid

C26H50O8 — CID 87149204

IUPAC2,2-bis[1-(2-hexoxyethoxy)ethyl]hexanedioic acid
SMILESCCCCCCOCCOC(C)C(CCCC(=O)O)(C(=O)O)C(C)OCCOCCCCCC
InChIInChI=1S/C26H50O8/c1-5-7-9-11-16-31-18-20-33-22(3)26(25(29)30,15-13-14-24(27)28)23(4)34-21-19-32-17-12-10-8-6-2/h22-23H,5-21H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyPSIYJNZVGRDEBD-UHFFFAOYSA-N
MW490.68 g/mol
LogP5.32
Rot. Bonds25

About 2,2-bis[1-(2-hexoxyethoxy)ethyl]hexanedioic acid

2,2-bis[1-(2-hexoxyethoxy)ethyl]hexanedioic acid (PubChem CID 87149204) has the molecular formula C26H50O8 and a molecular weight of 490.68 g/mol. Its IUPAC name is 2,2-bis[1-(2-hexoxyethoxy)ethyl]hexanedioic acid.

Molecular Properties

Compound Name2,2-bis[1-(2-hexoxyethoxy)ethyl]hexanedioic acid
PubChem CID87149204
Molecular FormulaC26H50O8
Molecular Weight490.68 g/mol
Exact Mass490.35
IUPAC Name2,2-bis[1-(2-hexoxyethoxy)ethyl]hexanedioic acid
SMILESCCCCCCOCCOC(C)C(CCCC(=O)O)(C(=O)O)C(C)OCCOCCCCCC
InChIInChI=1S/C26H50O8/c1-5-7-9-11-16-31-18-20-33-22(3)26(25(29)30,15-13-14-24(27)28)23(4)34-21-19-32-17-12-10-8-6-2/h22-23H,5-21H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyPSIYJNZVGRDEBD-UHFFFAOYSA-N
XLogP5.32
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis(1-(2-hexoxyethoxy)ethanol);pentanedioic acid
CID 88821065
15-pentoxypentadecanoic acid
CID 89280169
3-(2-heptoxyethoxy)propanoic acid
CID 71368458
acetic acid;dodecanoic acid;1-tetradecoxytetradecane
CID 158382459
4-(2-butoxyethoxy)pentanoic acid
CID 62213441
18-(12-hydroxyoctadecoxy)octadecanoic acid
CID 121473917
decanoic acid;7-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]heptanoic acid
CID 87751704
5-(2-docosoxyethylamino)pentanoic acid
CID 155437408
heptanoic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 87510106
4-[2-(1-heptoxy-3-piperidin-1-ylpropan-2-yl)oxyethoxy]butanoic acid
CID 58391235
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 175716129
2,2-dipentylhexanedioic acid
CID 87342784

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[1-(2-hexoxyethoxy)ethyl]hexanedioic acid?
The IUPAC name of 2,2-bis[1-(2-hexoxyethoxy)ethyl]hexanedioic acid (CID 87149204) is 2,2-bis[1-(2-hexoxyethoxy)ethyl]hexanedioic acid.
What is the SMILES notation for 2,2-bis[1-(2-hexoxyethoxy)ethyl]hexanedioic acid?
The canonical SMILES for 2,2-bis[1-(2-hexoxyethoxy)ethyl]hexanedioic acid is CCCCCCOCCOC(C)C(CCCC(=O)O)(C(=O)O)C(C)OCCOCCCCCC.
What is the InChIKey of 2,2-bis[1-(2-hexoxyethoxy)ethyl]hexanedioic acid?
The InChIKey is PSIYJNZVGRDEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O8/c1-5-7-9-11-16-31-18-20-33-22(3)26(25(29)30,15-13-14-24(27)28)23(4)34-21-19-32-17-12-10-8-6-2/h22-23H,5-21H2,1-4H3,(H,27,28)(H,29,30).
What are the key properties of 2,2-bis[1-(2-hexoxyethoxy)ethyl]hexanedioic acid?
2,2-bis[1-(2-hexoxyethoxy)ethyl]hexanedioic acid has a molecular weight of 490.68 g/mol, XLogP of 5.32, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[1-(2-hexoxyethoxy)ethyl]hexanedioic acid is sourced from PubChem (CID 87149204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).