bis(dibutyl pentanedioate);hexanedioic acid

C32H58O12 — CID 174889262

IUPACbis(dibutyl pentanedioate);hexanedioic acid
SMILESCCCCOC(=O)CCCC(=O)OCCCC.CCCCOC(=O)CCCC(=O)OCCCC.O=C(O)CCCCC(=O)O
InChIInChI=1S/2C13H24O4.C6H10O4/c2*1-3-5-10-16-12(14)8-7-9-13(15)17-11-6-4-2;7-5(8)3-1-2-4-6(9)10/h2*3-11H2,1-2H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyZIJLLQHGBIJRIB-UHFFFAOYSA-N
MW634.80 g/mol
LogP6.40
Rot. Bonds25

About bis(dibutyl pentanedioate);hexanedioic acid

bis(dibutyl pentanedioate);hexanedioic acid (PubChem CID 174889262) has the molecular formula C32H58O12 and a molecular weight of 634.80 g/mol. Its IUPAC name is bis(dibutyl pentanedioate);hexanedioic acid.

Molecular Properties

Compound Namebis(dibutyl pentanedioate);hexanedioic acid
PubChem CID174889262
Molecular FormulaC32H58O12
Molecular Weight634.80 g/mol
Exact Mass634.39
IUPAC Namebis(dibutyl pentanedioate);hexanedioic acid
SMILESCCCCOC(=O)CCCC(=O)OCCCC.CCCCOC(=O)CCCC(=O)OCCCC.O=C(O)CCCCC(=O)O
InChIInChI=1S/2C13H24O4.C6H10O4/c2*1-3-5-10-16-12(14)8-7-9-13(15)17-11-6-4-2;7-5(8)3-1-2-4-6(9)10/h2*3-11H2,1-2H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyZIJLLQHGBIJRIB-UHFFFAOYSA-N
XLogP6.40
TPSA179.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.80
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

decanedioic acid;dibutyl hexanedioate
CID 126582409
dibutyl octanedioate;heptanoic acid
CID 158893161
butyl hexadecanoate;octadecanoic acid
CID 87698392
butyl octadecanoate;tetradecanoic acid
CID 18459458
5-butoxy-5-oxopentanoic acid;ethane-1,2-diol
CID 174901501
butyl butanoate;hexanedioic acid
CID 175231996
21-tetradecanoyloxyhenicosanoic acid
CID 170564306
hexadecyl octadecanoate;bis(octadecanoic acid)
CID 175591464
octadecanoic acid;tridecyl octadecanoate
CID 88512986
dodecanoic acid;hexyl decanoate
CID 175361588
octadecakis(decanoic acid);bis(tridecyl decanoate)
CID 174050313
6-octacosoxy-6-oxohexanoic acid
CID 154142951

Frequently Asked Questions

What is the IUPAC name of bis(dibutyl pentanedioate);hexanedioic acid?
The IUPAC name of bis(dibutyl pentanedioate);hexanedioic acid (CID 174889262) is bis(dibutyl pentanedioate);hexanedioic acid.
What is the SMILES notation for bis(dibutyl pentanedioate);hexanedioic acid?
The canonical SMILES for bis(dibutyl pentanedioate);hexanedioic acid is CCCCOC(=O)CCCC(=O)OCCCC.CCCCOC(=O)CCCC(=O)OCCCC.O=C(O)CCCCC(=O)O.
What is the InChIKey of bis(dibutyl pentanedioate);hexanedioic acid?
The InChIKey is ZIJLLQHGBIJRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H24O4.C6H10O4/c2*1-3-5-10-16-12(14)8-7-9-13(15)17-11-6-4-2;7-5(8)3-1-2-4-6(9)10/h2*3-11H2,1-2H3;1-4H2,(H,7,8)(H,9,10).
What are the key properties of bis(dibutyl pentanedioate);hexanedioic acid?
bis(dibutyl pentanedioate);hexanedioic acid has a molecular weight of 634.80 g/mol, XLogP of 6.40, 25 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dibutyl pentanedioate);hexanedioic acid is sourced from PubChem (CID 174889262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).