2,2-bis[2-(2-butoxypropoxy)propyl]hexanedioic acid

C26H50O8 — CID 89077663

IUPAC2,2-bis[2-(2-butoxypropoxy)propyl]hexanedioic acid
SMILESCCCCOC(C)COC(C)CC(CCCC(=O)O)(CC(C)OCC(C)OCCCC)C(=O)O
InChIInChI=1S/C26H50O8/c1-7-9-14-31-22(5)18-33-20(3)16-26(25(29)30,13-11-12-24(27)28)17-21(4)34-19-23(6)32-15-10-8-2/h20-23H,7-19H2,1-6H3,(H,27,28)(H,29,30)
InChIKeyLTMNPHLVPOMWPW-UHFFFAOYSA-N
MW490.68 g/mol
LogP5.31
Rot. Bonds23

About 2,2-bis[2-(2-butoxypropoxy)propyl]hexanedioic acid

2,2-bis[2-(2-butoxypropoxy)propyl]hexanedioic acid (PubChem CID 89077663) has the molecular formula C26H50O8 and a molecular weight of 490.68 g/mol. Its IUPAC name is 2,2-bis[2-(2-butoxypropoxy)propyl]hexanedioic acid.

Molecular Properties

Compound Name2,2-bis[2-(2-butoxypropoxy)propyl]hexanedioic acid
PubChem CID89077663
Molecular FormulaC26H50O8
Molecular Weight490.68 g/mol
Exact Mass490.35
IUPAC Name2,2-bis[2-(2-butoxypropoxy)propyl]hexanedioic acid
SMILESCCCCOC(C)COC(C)CC(CCCC(=O)O)(CC(C)OCC(C)OCCCC)C(=O)O
InChIInChI=1S/C26H50O8/c1-7-9-14-31-22(5)18-33-20(3)16-26(25(29)30,13-11-12-24(27)28)17-21(4)34-19-23(6)32-15-10-8-2/h20-23H,7-19H2,1-6H3,(H,27,28)(H,29,30)
InChIKeyLTMNPHLVPOMWPW-UHFFFAOYSA-N
XLogP5.31
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 55.31
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-bis(2-butan-2-yloxyethyl)hexanedioic acid
CID 87137788
2,2-dipentylhexanedioic acid
CID 87342784
4-(1-ethoxypropan-2-yloxy)butanoic acid
CID 103486155
2,2-diethylhexanoic acid;2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol
CID 175467868
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-butoxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propan-1-ol
CID 88651680
2-(2-butoxypropoxy)propyl octadecanoate
CID 87698050
10,13-dihexyl-11-methyldocosane-1,10,13,22-tetracarboxylic acid
CID 91415468
4-butoxy-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 64706677
4-butoxy-2-(ethylamino)-2-methylpentanoic acid
CID 64706482
2,2-di(tridecyl)dodecanedioic acid
CID 88920824
2,2-dioctylnonanedioic acid
CID 19037211
2,2-dioctyl-4-propan-2-ylhexadecanedioic acid
CID 174745082

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[2-(2-butoxypropoxy)propyl]hexanedioic acid?
The IUPAC name of 2,2-bis[2-(2-butoxypropoxy)propyl]hexanedioic acid (CID 89077663) is 2,2-bis[2-(2-butoxypropoxy)propyl]hexanedioic acid.
What is the SMILES notation for 2,2-bis[2-(2-butoxypropoxy)propyl]hexanedioic acid?
The canonical SMILES for 2,2-bis[2-(2-butoxypropoxy)propyl]hexanedioic acid is CCCCOC(C)COC(C)CC(CCCC(=O)O)(CC(C)OCC(C)OCCCC)C(=O)O.
What is the InChIKey of 2,2-bis[2-(2-butoxypropoxy)propyl]hexanedioic acid?
The InChIKey is LTMNPHLVPOMWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O8/c1-7-9-14-31-22(5)18-33-20(3)16-26(25(29)30,13-11-12-24(27)28)17-21(4)34-19-23(6)32-15-10-8-2/h20-23H,7-19H2,1-6H3,(H,27,28)(H,29,30).
What are the key properties of 2,2-bis[2-(2-butoxypropoxy)propyl]hexanedioic acid?
2,2-bis[2-(2-butoxypropoxy)propyl]hexanedioic acid has a molecular weight of 490.68 g/mol, XLogP of 5.31, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[2-(2-butoxypropoxy)propyl]hexanedioic acid is sourced from PubChem (CID 89077663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).