decanedioic acid;dibutyl hexanedioate

C24H44O8 — CID 126582409

IUPACdecanedioic acid;dibutyl hexanedioate
SMILESCCCCOC(=O)CCCCC(=O)OCCCC.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/C14H26O4.C10H18O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h3-12H2,1-2H3;1-8H2,(H,11,12)(H,13,14)
InChIKeyGXYXSUCXLKFXJP-UHFFFAOYSA-N
MW460.61 g/mol
LogP5.51
Rot. Bonds20

About decanedioic acid;dibutyl hexanedioate

decanedioic acid;dibutyl hexanedioate (PubChem CID 126582409) has the molecular formula C24H44O8 and a molecular weight of 460.61 g/mol. Its IUPAC name is decanedioic acid;dibutyl hexanedioate.

Molecular Properties

Compound Namedecanedioic acid;dibutyl hexanedioate
PubChem CID126582409
Molecular FormulaC24H44O8
Molecular Weight460.61 g/mol
Exact Mass460.30
IUPAC Namedecanedioic acid;dibutyl hexanedioate
SMILESCCCCOC(=O)CCCCC(=O)OCCCC.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/C14H26O4.C10H18O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h3-12H2,1-2H3;1-8H2,(H,11,12)(H,13,14)
InChIKeyGXYXSUCXLKFXJP-UHFFFAOYSA-N
XLogP5.51
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 55.51
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

dibutyl octanedioate;heptanoic acid
CID 158893161
butyl hexadecanoate;octadecanoic acid
CID 87698392
butyl octadecanoate;tetradecanoic acid
CID 18459458
bis(dibutyl pentanedioate);hexanedioic acid
CID 174889262
dioctyl decanedioate;6-octoxy-6-oxohexanoic acid
CID 158310506
17-tetradecanoyloxyheptadecanoic acid
CID 170564356
12-hexadecoxy-12-oxododecanoic acid
CID 174602143
6-octadecanoyloxyhexyl octadecanoate;pentacontanedioic acid
CID 175973785
9-dodecanoyloxynonanoic acid
CID 57012340
octadecakis(decanoic acid);bis(tridecyl decanoate)
CID 174050313
6-octacosoxy-6-oxohexanoic acid
CID 154142951
6-heptoxy-6-oxohexanoic acid;hexanedioic acid
CID 158770856

Frequently Asked Questions

What is the IUPAC name of decanedioic acid;dibutyl hexanedioate?
The IUPAC name of decanedioic acid;dibutyl hexanedioate (CID 126582409) is decanedioic acid;dibutyl hexanedioate.
What is the SMILES notation for decanedioic acid;dibutyl hexanedioate?
The canonical SMILES for decanedioic acid;dibutyl hexanedioate is CCCCOC(=O)CCCCC(=O)OCCCC.O=C(O)CCCCCCCCC(=O)O.
What is the InChIKey of decanedioic acid;dibutyl hexanedioate?
The InChIKey is GXYXSUCXLKFXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4.C10H18O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h3-12H2,1-2H3;1-8H2,(H,11,12)(H,13,14).
What are the key properties of decanedioic acid;dibutyl hexanedioate?
decanedioic acid;dibutyl hexanedioate has a molecular weight of 460.61 g/mol, XLogP of 5.51, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for decanedioic acid;dibutyl hexanedioate is sourced from PubChem (CID 126582409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).