bis(14-methylpentadecyl) dodecanedioate

C44H86O4 — CID 42606157

IUPACbis(14-methylpentadecyl) dodecanedioate
SMILESCC(C)CCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C44H86O4/c1-41(2)35-29-23-17-11-7-5-9-15-21-27-33-39-47-43(45)37-31-25-19-13-14-20-26-32-38-44(46)48-40-34-28-22-16-10-6-8-12-18-24-30-36-42(3)4/h41-42H,5-40H2,1-4H3
InChIKeyHIIPJZUJGNLWJQ-UHFFFAOYSA-N
MW679.17 g/mol
LogP14.65
Rot. Bonds39

About bis(14-methylpentadecyl) dodecanedioate

bis(14-methylpentadecyl) dodecanedioate (PubChem CID 42606157) has the molecular formula C44H86O4 and a molecular weight of 679.17 g/mol. Its IUPAC name is bis(14-methylpentadecyl) dodecanedioate.

Molecular Properties

Compound Namebis(14-methylpentadecyl) dodecanedioate
PubChem CID42606157
Molecular FormulaC44H86O4
Molecular Weight679.17 g/mol
Exact Mass678.65
IUPAC Namebis(14-methylpentadecyl) dodecanedioate
SMILESCC(C)CCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C44H86O4/c1-41(2)35-29-23-17-11-7-5-9-15-21-27-33-39-47-43(45)37-31-25-19-13-14-20-26-32-38-44(46)48-40-34-28-22-16-10-6-8-12-18-24-30-36-42(3)4/h41-42H,5-40H2,1-4H3
InChIKeyHIIPJZUJGNLWJQ-UHFFFAOYSA-N
XLogP14.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.17
LogP ≤ 514.65
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(14-methylpentadecyl) dodecanedioate?
The IUPAC name of bis(14-methylpentadecyl) dodecanedioate (CID 42606157) is bis(14-methylpentadecyl) dodecanedioate.
What is the SMILES notation for bis(14-methylpentadecyl) dodecanedioate?
The canonical SMILES for bis(14-methylpentadecyl) dodecanedioate is CC(C)CCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C.
What is the InChIKey of bis(14-methylpentadecyl) dodecanedioate?
The InChIKey is HIIPJZUJGNLWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H86O4/c1-41(2)35-29-23-17-11-7-5-9-15-21-27-33-39-47-43(45)37-31-25-19-13-14-20-26-32-38-44(46)48-40-34-28-22-16-10-6-8-12-18-24-30-36-42(3)4/h41-42H,5-40H2,1-4H3.
What are the key properties of bis(14-methylpentadecyl) dodecanedioate?
bis(14-methylpentadecyl) dodecanedioate has a molecular weight of 679.17 g/mol, XLogP of 14.65, 39 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(14-methylpentadecyl) dodecanedioate is sourced from PubChem (CID 42606157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).