bis(2-ethyl-3-hydroxyhexyl) decanedioate

C26H50O6 — CID 134229647

IUPACbis(2-ethyl-3-hydroxyhexyl) decanedioate
SMILESCCCC(O)C(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)C(O)CCC
InChIInChI=1S/C26H50O6/c1-5-15-23(27)21(7-3)19-31-25(29)17-13-11-9-10-12-14-18-26(30)32-20-22(8-4)24(28)16-6-2/h21-24,27-28H,5-20H2,1-4H3
InChIKeyWCPIVQOZJWOZHV-UHFFFAOYSA-N
MW458.68 g/mol
LogP5.57
Rot. Bonds21

About bis(2-ethyl-3-hydroxyhexyl) decanedioate

bis(2-ethyl-3-hydroxyhexyl) decanedioate (PubChem CID 134229647) has the molecular formula C26H50O6 and a molecular weight of 458.68 g/mol. Its IUPAC name is bis(2-ethyl-3-hydroxyhexyl) decanedioate.

Molecular Properties

Compound Namebis(2-ethyl-3-hydroxyhexyl) decanedioate
PubChem CID134229647
Molecular FormulaC26H50O6
Molecular Weight458.68 g/mol
Exact Mass458.36
IUPAC Namebis(2-ethyl-3-hydroxyhexyl) decanedioate
SMILESCCCC(O)C(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)C(O)CCC
InChIInChI=1S/C26H50O6/c1-5-15-23(27)21(7-3)19-31-25(29)17-13-11-9-10-12-14-18-26(30)32-20-22(8-4)24(28)16-6-2/h21-24,27-28H,5-20H2,1-4H3
InChIKeyWCPIVQOZJWOZHV-UHFFFAOYSA-N
XLogP5.57
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.68
LogP ≤ 55.57
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-hydroxypentyl hexadecanoate
CID 178043487
2-hydroxypentyl heptanoate
CID 19808030
bis(2-methylpentyl) heptanedioate
CID 91718408
2-hydroxybutyl dodecanoate
CID 22965532
[(2R,4S)-2,3,4-trihydroxy-5-octanoyloxypentyl] octanoate
CID 155928861
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658
[(2R)-2-hydroxy-3-nonadecanoyloxypropyl] henicosanoate
CID 131800392
(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
CID 19753453
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate
CID 131800092
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate
CID 131801713

Frequently Asked Questions

What is the IUPAC name of bis(2-ethyl-3-hydroxyhexyl) decanedioate?
The IUPAC name of bis(2-ethyl-3-hydroxyhexyl) decanedioate (CID 134229647) is bis(2-ethyl-3-hydroxyhexyl) decanedioate.
What is the SMILES notation for bis(2-ethyl-3-hydroxyhexyl) decanedioate?
The canonical SMILES for bis(2-ethyl-3-hydroxyhexyl) decanedioate is CCCC(O)C(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)C(O)CCC.
What is the InChIKey of bis(2-ethyl-3-hydroxyhexyl) decanedioate?
The InChIKey is WCPIVQOZJWOZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O6/c1-5-15-23(27)21(7-3)19-31-25(29)17-13-11-9-10-12-14-18-26(30)32-20-22(8-4)24(28)16-6-2/h21-24,27-28H,5-20H2,1-4H3.
What are the key properties of bis(2-ethyl-3-hydroxyhexyl) decanedioate?
bis(2-ethyl-3-hydroxyhexyl) decanedioate has a molecular weight of 458.68 g/mol, XLogP of 5.57, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethyl-3-hydroxyhexyl) decanedioate is sourced from PubChem (CID 134229647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).