bis(2-octyldodecyl) decanedioate

C50H98O4 — CID 14849120

IUPACbis(2-octyldodecyl) decanedioate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C50H98O4/c1-5-9-13-17-21-23-29-35-41-47(39-33-27-19-15-11-7-3)45-53-49(51)43-37-31-25-26-32-38-44-50(52)54-46-48(40-34-28-20-16-12-8-4)42-36-30-24-22-18-14-10-6-2/h47-48H,5-46H2,1-4H3
InChIKeyVOKLGPGMRNGCOO-UHFFFAOYSA-N
MW763.33 g/mol
LogP16.99
Rot. Bonds45

About bis(2-octyldodecyl) decanedioate

bis(2-octyldodecyl) decanedioate (PubChem CID 14849120) has the molecular formula C50H98O4 and a molecular weight of 763.33 g/mol. Its IUPAC name is bis(2-octyldodecyl) decanedioate.

Molecular Properties

Compound Namebis(2-octyldodecyl) decanedioate
PubChem CID14849120
Molecular FormulaC50H98O4
Molecular Weight763.33 g/mol
Exact Mass762.75
IUPAC Namebis(2-octyldodecyl) decanedioate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C50H98O4/c1-5-9-13-17-21-23-29-35-41-47(39-33-27-19-15-11-7-3)45-53-49(51)43-37-31-25-26-32-38-44-50(52)54-46-48(40-34-28-20-16-12-8-4)42-36-30-24-22-18-14-10-6-2/h47-48H,5-46H2,1-4H3
InChIKeyVOKLGPGMRNGCOO-UHFFFAOYSA-N
XLogP16.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds45
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.33
LogP ≤ 516.99
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) decanedioate?
The IUPAC name of bis(2-octyldodecyl) decanedioate (CID 14849120) is bis(2-octyldodecyl) decanedioate.
What is the SMILES notation for bis(2-octyldodecyl) decanedioate?
The canonical SMILES for bis(2-octyldodecyl) decanedioate is CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC.
What is the InChIKey of bis(2-octyldodecyl) decanedioate?
The InChIKey is VOKLGPGMRNGCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H98O4/c1-5-9-13-17-21-23-29-35-41-47(39-33-27-19-15-11-7-3)45-53-49(51)43-37-31-25-26-32-38-44-50(52)54-46-48(40-34-28-20-16-12-8-4)42-36-30-24-22-18-14-10-6-2/h47-48H,5-46H2,1-4H3.
What are the key properties of bis(2-octyldodecyl) decanedioate?
bis(2-octyldodecyl) decanedioate has a molecular weight of 763.33 g/mol, XLogP of 16.99, 45 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-octyldodecyl) decanedioate is sourced from PubChem (CID 14849120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).