bis(18-methylnonadecyl) dodecanedioate

C52H102O4 — CID 57370184

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

About bis(18-methylnonadecyl) dodecanedioate

bis(18-methylnonadecyl) dodecanedioate (PubChem CID 57370184) has the molecular formula C52H102O4 and a molecular weight of 791.38 g/mol. Its IUPAC name is bis(18-methylnonadecyl) dodecanedioate.

Molecular Properties

Compound Namebis(18-methylnonadecyl) dodecanedioate
PubChem CID57370184
Molecular FormulaC52H102O4
Molecular Weight791.38 g/mol
Exact Mass790.78
IUPAC Namebis(18-methylnonadecyl) dodecanedioate
SMILESCC(C)CCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C52H102O4/c1-49(2)43-37-31-25-19-15-11-7-5-9-13-17-23-29-35-41-47-55-51(53)45-39-33-27-21-22-28-34-40-46-52(54)56-48-42-36-30-24-18-14-10-6-8-12-16-20-26-32-38-44-50(3)4/h49-50H,5-48H2,1-4H3
InChIKeyBIBCGKCLMSISQS-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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Related Compounds

10-methylundecyl 9-methyldecanoate
CID 139914472
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
bis(7-methyloctyl) decanedioate
CID 14029531
11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
CID 175956194
12-methyltridecyl 11-methyldodecanoate
CID 118937186
bis(15-methylhexadecyl) nonanedioate
CID 121388169
14-methylpentadecyl 13-methyltetradecanoate
CID 139914439

Frequently Asked Questions

What is the IUPAC name of bis(18-methylnonadecyl) dodecanedioate?
The IUPAC name of bis(18-methylnonadecyl) dodecanedioate (CID 57370184) is bis(18-methylnonadecyl) dodecanedioate.
What is the SMILES notation for bis(18-methylnonadecyl) dodecanedioate?
The canonical SMILES for bis(18-methylnonadecyl) dodecanedioate is CC(C)CCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of bis(18-methylnonadecyl) dodecanedioate?
The InChIKey is BIBCGKCLMSISQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H102O4/c1-49(2)43-37-31-25-19-15-11-7-5-9-13-17-23-29-35-41-47-55-51(53)45-39-33-27-21-22-28-34-40-46-52(54)56-48-42-36-30-24-18-14-10-6-8-12-16-20-26-32-38-44-50(3)4/h49-50H,5-48H2,1-4H3.
What are the key properties of bis(18-methylnonadecyl) dodecanedioate?
bis(18-methylnonadecyl) 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(18-methylnonadecyl) dodecanedioate is sourced from PubChem (CID 57370184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).