2-[2-[2-[1-(1-carboxypentoxy)hexan-2-yloxy]ethoxy]hexoxy]hexanoic acid

C26H50O8 — CID 10413292

IUPAC2-[2-[2-[1-(1-carboxypentoxy)hexan-2-yloxy]ethoxy]hexoxy]hexanoic acid
SMILESCCCCC(COC(CCCC)C(=O)O)OCCOC(CCCC)COC(CCCC)C(=O)O
InChIInChI=1S/C26H50O8/c1-5-9-13-21(19-33-23(25(27)28)15-11-7-3)31-17-18-32-22(14-10-6-2)20-34-24(26(29)30)16-12-8-4/h21-24H,5-20H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyXNEJOKAOXDUIAD-UHFFFAOYSA-N
MW490.68 g/mol
LogP5.46
Rot. Bonds25

About 2-[2-[2-[1-(1-carboxypentoxy)hexan-2-yloxy]ethoxy]hexoxy]hexanoic acid

2-[2-[2-[1-(1-carboxypentoxy)hexan-2-yloxy]ethoxy]hexoxy]hexanoic acid (PubChem CID 10413292) has the molecular formula C26H50O8 and a molecular weight of 490.68 g/mol. Its IUPAC name is 2-[2-[2-[1-(1-carboxypentoxy)hexan-2-yloxy]ethoxy]hexoxy]hexanoic acid.

Molecular Properties

Compound Name2-[2-[2-[1-(1-carboxypentoxy)hexan-2-yloxy]ethoxy]hexoxy]hexanoic acid
PubChem CID10413292
Molecular FormulaC26H50O8
Molecular Weight490.68 g/mol
Exact Mass490.35
IUPAC Name2-[2-[2-[1-(1-carboxypentoxy)hexan-2-yloxy]ethoxy]hexoxy]hexanoic acid
SMILESCCCCC(COC(CCCC)C(=O)O)OCCOC(CCCC)COC(CCCC)C(=O)O
InChIInChI=1S/C26H50O8/c1-5-9-13-21(19-33-23(25(27)28)15-11-7-3)31-17-18-32-22(14-10-6-2)20-34-24(26(29)30)16-12-8-4/h21-24H,5-20H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyXNEJOKAOXDUIAD-UHFFFAOYSA-N
XLogP5.46
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 ≤ 55.46
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

2-[2-[2-[1-(1-carboxynonoxy)decan-2-yloxy]ethoxy]decoxy]decanoic acid
CID 10010065
methyl 2-[2-[2-[1-(1-methoxy-1-oxohexan-2-yl)oxyhexan-2-yloxy]ethoxy]hexoxy]hexanoate
CID 10459283
2-(2-methylpentoxy)hexanoic acid
CID 103282733
2-[2-(carboxymethoxymethyl)butoxy]hexanoic acid
CID 19830333
2-decoxydecanoic acid
CID 152638766
(2S)-2-methoxyhexanoic acid
CID 129373931
2-(3-nonoxypropoxy)hexanoic acid
CID 175887191
2-(3-methylbut-3-enoxy)hexanoic acid
CID 114469942
2-ethoxyicosanoic acid
CID 86106777
2-(2-ethoxyethoxy)heptyl hydrogen carbonate
CID 139923312
2-(2-bromo-3-oxopropoxy)octanoic acid
CID 87701125
1,2-dibutoxyhexane
CID 19805858

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[1-(1-carboxypentoxy)hexan-2-yloxy]ethoxy]hexoxy]hexanoic acid?
The IUPAC name of 2-[2-[2-[1-(1-carboxypentoxy)hexan-2-yloxy]ethoxy]hexoxy]hexanoic acid (CID 10413292) is 2-[2-[2-[1-(1-carboxypentoxy)hexan-2-yloxy]ethoxy]hexoxy]hexanoic acid.
What is the SMILES notation for 2-[2-[2-[1-(1-carboxypentoxy)hexan-2-yloxy]ethoxy]hexoxy]hexanoic acid?
The canonical SMILES for 2-[2-[2-[1-(1-carboxypentoxy)hexan-2-yloxy]ethoxy]hexoxy]hexanoic acid is CCCCC(COC(CCCC)C(=O)O)OCCOC(CCCC)COC(CCCC)C(=O)O.
What is the InChIKey of 2-[2-[2-[1-(1-carboxypentoxy)hexan-2-yloxy]ethoxy]hexoxy]hexanoic acid?
The InChIKey is XNEJOKAOXDUIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O8/c1-5-9-13-21(19-33-23(25(27)28)15-11-7-3)31-17-18-32-22(14-10-6-2)20-34-24(26(29)30)16-12-8-4/h21-24H,5-20H2,1-4H3,(H,27,28)(H,29,30).
What are the key properties of 2-[2-[2-[1-(1-carboxypentoxy)hexan-2-yloxy]ethoxy]hexoxy]hexanoic acid?
2-[2-[2-[1-(1-carboxypentoxy)hexan-2-yloxy]ethoxy]hexoxy]hexanoic acid has a molecular weight of 490.68 g/mol, XLogP of 5.46, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[1-(1-carboxypentoxy)hexan-2-yloxy]ethoxy]hexoxy]hexanoic acid is sourced from PubChem (CID 10413292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).