dibutyl 2-octyldecanedioate

C26H50O4 — CID 126512555

IUPACdibutyl 2-octyldecanedioate
SMILESCCCCCCCCC(CCCCCCCC(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C26H50O4/c1-4-7-10-11-13-16-19-24(26(28)30-23-9-6-3)20-17-14-12-15-18-21-25(27)29-22-8-5-2/h24H,4-23H2,1-3H3
InChIKeyNHODBYOHJSXBHB-UHFFFAOYSA-N
MW426.68 g/mol
LogP7.77
Rot. Bonds22

About dibutyl 2-octyldecanedioate

dibutyl 2-octyldecanedioate (PubChem CID 126512555) has the molecular formula C26H50O4 and a molecular weight of 426.68 g/mol. Its IUPAC name is dibutyl 2-octyldecanedioate.

Molecular Properties

Compound Namedibutyl 2-octyldecanedioate
PubChem CID126512555
Molecular FormulaC26H50O4
Molecular Weight426.68 g/mol
Exact Mass426.37
IUPAC Namedibutyl 2-octyldecanedioate
SMILESCCCCCCCCC(CCCCCCCC(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C26H50O4/c1-4-7-10-11-13-16-19-24(26(28)30-23-9-6-3)20-17-14-12-15-18-21-25(27)29-22-8-5-2/h24H,4-23H2,1-3H3
InChIKeyNHODBYOHJSXBHB-UHFFFAOYSA-N
XLogP7.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.68
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diheptyl 2-nonylhexanedioate
CID 175119846
diheptyl 2-octylhexanedioate
CID 138677081
dibutyl 2-ethylnonadecanedioate
CID 87116783
dioctyl 2-ethylpentadecanedioate
CID 87116486
butyl 2-butyldocosanoate
CID 175080024
butyl heptanoate;2-butylnonanoic acid;2-butyloctanoic acid
CID 90370828
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
tridecyl 2-hexadecylicosanoate
CID 159510432
hexadecyl 2-hexylicosanoate
CID 87088758

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-octyldecanedioate?
The IUPAC name of dibutyl 2-octyldecanedioate (CID 126512555) is dibutyl 2-octyldecanedioate.
What is the SMILES notation for dibutyl 2-octyldecanedioate?
The canonical SMILES for dibutyl 2-octyldecanedioate is CCCCCCCCC(CCCCCCCC(=O)OCCCC)C(=O)OCCCC.
What is the InChIKey of dibutyl 2-octyldecanedioate?
The InChIKey is NHODBYOHJSXBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4/c1-4-7-10-11-13-16-19-24(26(28)30-23-9-6-3)20-17-14-12-15-18-21-25(27)29-22-8-5-2/h24H,4-23H2,1-3H3.
What are the key properties of dibutyl 2-octyldecanedioate?
dibutyl 2-octyldecanedioate has a molecular weight of 426.68 g/mol, XLogP of 7.77, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-octyldecanedioate is sourced from PubChem (CID 126512555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).