dibutyl octanedioate;heptanoic acid

C23H44O6 — CID 158893161

IUPACdibutyl octanedioate;heptanoic acid
SMILESCCCCCCC(=O)O.CCCCOC(=O)CCCCCCC(=O)OCCCC
InChIInChI=1S/C16H30O4.C7H14O2/c1-3-5-13-19-15(17)11-9-7-8-10-12-16(18)20-14-6-4-2;1-2-3-4-5-6-7(8)9/h3-14H2,1-2H3;2-6H2,1H3,(H,8,9)
InChIKeyJEMKFADZLKCIPX-UHFFFAOYSA-N
MW416.60 g/mol
LogP6.05
Rot. Bonds18

About dibutyl octanedioate;heptanoic acid

dibutyl octanedioate;heptanoic acid (PubChem CID 158893161) has the molecular formula C23H44O6 and a molecular weight of 416.60 g/mol. Its IUPAC name is dibutyl octanedioate;heptanoic acid.

Molecular Properties

Compound Namedibutyl octanedioate;heptanoic acid
PubChem CID158893161
Molecular FormulaC23H44O6
Molecular Weight416.60 g/mol
Exact Mass416.31
IUPAC Namedibutyl octanedioate;heptanoic acid
SMILESCCCCCCC(=O)O.CCCCOC(=O)CCCCCCC(=O)OCCCC
InChIInChI=1S/C16H30O4.C7H14O2/c1-3-5-13-19-15(17)11-9-7-8-10-12-16(18)20-14-6-4-2;1-2-3-4-5-6-7(8)9/h3-14H2,1-2H3;2-6H2,1H3,(H,8,9)
InChIKeyJEMKFADZLKCIPX-UHFFFAOYSA-N
XLogP6.05
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl hexadecanoate;octadecanoic acid
CID 87698392
butyl octadecanoate;tetradecanoic acid
CID 18459458
decanedioic acid;dibutyl hexanedioate
CID 126582409
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
nonadecakis(decanoic acid);heptadecyl decanoate
CID 175591472

Frequently Asked Questions

What is the IUPAC name of dibutyl octanedioate;heptanoic acid?
The IUPAC name of dibutyl octanedioate;heptanoic acid (CID 158893161) is dibutyl octanedioate;heptanoic acid.
What is the SMILES notation for dibutyl octanedioate;heptanoic acid?
The canonical SMILES for dibutyl octanedioate;heptanoic acid is CCCCCCC(=O)O.CCCCOC(=O)CCCCCCC(=O)OCCCC.
What is the InChIKey of dibutyl octanedioate;heptanoic acid?
The InChIKey is JEMKFADZLKCIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4.C7H14O2/c1-3-5-13-19-15(17)11-9-7-8-10-12-16(18)20-14-6-4-2;1-2-3-4-5-6-7(8)9/h3-14H2,1-2H3;2-6H2,1H3,(H,8,9).
What are the key properties of dibutyl octanedioate;heptanoic acid?
dibutyl octanedioate;heptanoic acid has a molecular weight of 416.60 g/mol, XLogP of 6.05, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl octanedioate;heptanoic acid is sourced from PubChem (CID 158893161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).