bis(2-octyldodecyl) dodecanedioate

C52H102O4 — CID 10079011

IUPACbis(2-octyldodecyl) dodecanedioate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C52H102O4/c1-5-9-13-17-21-25-31-37-43-49(41-35-29-19-15-11-7-3)47-55-51(53)45-39-33-27-23-24-28-34-40-46-52(54)56-48-50(42-36-30-20-16-12-8-4)44-38-32-26-22-18-14-10-6-2/h49-50H,5-48H2,1-4H3
InChIKeyVTSODSKQIAGVCA-UHFFFAOYSA-N
MW791.38 g/mol
LogP17.77
Rot. Bonds47

About bis(2-octyldodecyl) dodecanedioate

bis(2-octyldodecyl) dodecanedioate (PubChem CID 10079011) has the molecular formula C52H102O4 and a molecular weight of 791.38 g/mol. Its IUPAC name is bis(2-octyldodecyl) dodecanedioate.

Molecular Properties

Compound Namebis(2-octyldodecyl) dodecanedioate
PubChem CID10079011
Molecular FormulaC52H102O4
Molecular Weight791.38 g/mol
Exact Mass790.78
IUPAC Namebis(2-octyldodecyl) dodecanedioate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C52H102O4/c1-5-9-13-17-21-25-31-37-43-49(41-35-29-19-15-11-7-3)47-55-51(53)45-39-33-27-23-24-28-34-40-46-52(54)56-48-50(42-36-30-20-16-12-8-4)44-38-32-26-22-18-14-10-6-2/h49-50H,5-48H2,1-4H3
InChIKeyVTSODSKQIAGVCA-UHFFFAOYSA-N
XLogP17.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds47
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.38
LogP ≤ 517.77
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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Frequently Asked Questions

What is the IUPAC name of bis(2-octyldodecyl) dodecanedioate?
The IUPAC name of bis(2-octyldodecyl) dodecanedioate (CID 10079011) is bis(2-octyldodecyl) dodecanedioate.
What is the SMILES notation for bis(2-octyldodecyl) dodecanedioate?
The canonical SMILES for bis(2-octyldodecyl) dodecanedioate is CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC.
What is the InChIKey of bis(2-octyldodecyl) dodecanedioate?
The InChIKey is VTSODSKQIAGVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H102O4/c1-5-9-13-17-21-25-31-37-43-49(41-35-29-19-15-11-7-3)47-55-51(53)45-39-33-27-23-24-28-34-40-46-52(54)56-48-50(42-36-30-20-16-12-8-4)44-38-32-26-22-18-14-10-6-2/h49-50H,5-48H2,1-4H3.
What are the key properties of bis(2-octyldodecyl) dodecanedioate?
bis(2-octyldodecyl) dodecanedioate has a molecular weight of 791.38 g/mol, XLogP of 17.77, 47 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-octyldodecyl) dodecanedioate is sourced from PubChem (CID 10079011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).