2-decylhexadecyl 2-decyloctadecanoate

C54H108O2 — CID 139900333

IUPAC2-decylhexadecyl 2-decyloctadecanoate
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCC)C(=O)OCC(CCCCCCCCCC)CCCCCCCCCCCCCC
InChIInChI=1S/C54H108O2/c1-5-9-13-17-21-25-27-29-30-32-34-38-42-46-50-53(49-45-41-37-24-20-16-12-8-4)54(55)56-51-52(47-43-39-35-23-19-15-11-7-3)48-44-40-36-33-31-28-26-22-18-14-10-6-2/h52-53H,5-51H2,1-4H3
InChIKeyHWXDRHDHFXZLGV-UHFFFAOYSA-N
MW789.46 g/mol
LogP19.79
Rot. Bonds49

About 2-decylhexadecyl 2-decyloctadecanoate

2-decylhexadecyl 2-decyloctadecanoate (PubChem CID 139900333) has the molecular formula C54H108O2 and a molecular weight of 789.46 g/mol. Its IUPAC name is 2-decylhexadecyl 2-decyloctadecanoate.

Molecular Properties

Compound Name2-decylhexadecyl 2-decyloctadecanoate
PubChem CID139900333
Molecular FormulaC54H108O2
Molecular Weight789.46 g/mol
Exact Mass788.83
IUPAC Name2-decylhexadecyl 2-decyloctadecanoate
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCC)C(=O)OCC(CCCCCCCCCC)CCCCCCCCCCCCCC
InChIInChI=1S/C54H108O2/c1-5-9-13-17-21-25-27-29-30-32-34-38-42-46-50-53(49-45-41-37-24-20-16-12-8-4)54(55)56-51-52(47-43-39-35-23-19-15-11-7-3)48-44-40-36-33-31-28-26-22-18-14-10-6-2/h52-53H,5-51H2,1-4H3
InChIKeyHWXDRHDHFXZLGV-UHFFFAOYSA-N
XLogP19.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds49
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.46
LogP ≤ 519.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-heptylundecyl 2-ethylhexanoate
CID 88536856
2-pentylundecyl 2-ethylhexanoate
CID 11462797
[6-butoxy-2-(2-hexyldecanoyloxymethyl)hexyl] 2-hexyldecanoate
CID 171770923
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
2-octyldodecyl hydrogen carbonate
CID 89413986
2-butyloctyl acetate
CID 87569476
bis(2-hexyldecyl) (E)-but-2-enedioate
CID 6366024
2-butyloctyl carbamate
CID 22099120
2-butyltridecyl acetate
CID 163783668
2-decyltetradecyl propanoate
CID 160958817
2-octyldodecyl 2-methoxyacetate
CID 129279651

Frequently Asked Questions

What is the IUPAC name of 2-decylhexadecyl 2-decyloctadecanoate?
The IUPAC name of 2-decylhexadecyl 2-decyloctadecanoate (CID 139900333) is 2-decylhexadecyl 2-decyloctadecanoate.
What is the SMILES notation for 2-decylhexadecyl 2-decyloctadecanoate?
The canonical SMILES for 2-decylhexadecyl 2-decyloctadecanoate is CCCCCCCCCCCCCCCCC(CCCCCCCCCC)C(=O)OCC(CCCCCCCCCC)CCCCCCCCCCCCCC.
What is the InChIKey of 2-decylhexadecyl 2-decyloctadecanoate?
The InChIKey is HWXDRHDHFXZLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H108O2/c1-5-9-13-17-21-25-27-29-30-32-34-38-42-46-50-53(49-45-41-37-24-20-16-12-8-4)54(55)56-51-52(47-43-39-35-23-19-15-11-7-3)48-44-40-36-33-31-28-26-22-18-14-10-6-2/h52-53H,5-51H2,1-4H3.
What are the key properties of 2-decylhexadecyl 2-decyloctadecanoate?
2-decylhexadecyl 2-decyloctadecanoate has a molecular weight of 789.46 g/mol, XLogP of 19.79, 49 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decylhexadecyl 2-decyloctadecanoate is sourced from PubChem (CID 139900333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).