didecyl 3,12-didecyl-2,2,13,13-tetramethyltetradecanedioate

C58H114O4 — CID 140868250

IUPACdidecyl 3,12-didecyl-2,2,13,13-tetramethyltetradecanedioate
SMILESCCCCCCCCCCOC(=O)C(C)(C)C(CCCCCCCCCC)CCCCCCCCC(CCCCCCCCCC)C(C)(C)C(=O)OCCCCCCCCCC
InChIInChI=1S/C58H114O4/c1-9-13-17-21-25-29-35-41-47-53(57(5,6)55(59)61-51-45-39-33-27-23-19-15-11-3)49-43-37-31-32-38-44-50-54(48-42-36-30-26-22-18-14-10-2)58(7,8)56(60)62-52-46-40-34-28-24-20-16-12-4/h53-54H,9-52H2,1-8H3
InChIKeyCRFDDHXIBRZJBK-UHFFFAOYSA-N
MW875.55 g/mol
LogP19.82
Rot. Bonds49

About didecyl 3,12-didecyl-2,2,13,13-tetramethyltetradecanedioate

didecyl 3,12-didecyl-2,2,13,13-tetramethyltetradecanedioate (PubChem CID 140868250) has the molecular formula C58H114O4 and a molecular weight of 875.55 g/mol. Its IUPAC name is didecyl 3,12-didecyl-2,2,13,13-tetramethyltetradecanedioate.

Molecular Properties

Compound Namedidecyl 3,12-didecyl-2,2,13,13-tetramethyltetradecanedioate
PubChem CID140868250
Molecular FormulaC58H114O4
Molecular Weight875.55 g/mol
Exact Mass874.87
IUPAC Namedidecyl 3,12-didecyl-2,2,13,13-tetramethyltetradecanedioate
SMILESCCCCCCCCCCOC(=O)C(C)(C)C(CCCCCCCCCC)CCCCCCCCC(CCCCCCCCCC)C(C)(C)C(=O)OCCCCCCCCCC
InChIInChI=1S/C58H114O4/c1-9-13-17-21-25-29-35-41-47-53(57(5,6)55(59)61-51-45-39-33-27-23-19-15-11-3)49-43-37-31-32-38-44-50-54(48-42-36-30-26-22-18-14-10-2)58(7,8)56(60)62-52-46-40-34-28-24-20-16-12-4/h53-54H,9-52H2,1-8H3
InChIKeyCRFDDHXIBRZJBK-UHFFFAOYSA-N
XLogP19.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds49
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.55
LogP ≤ 519.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze didecyl 3,12-didecyl-2,2,13,13-tetramethyltetradecanedioate with MolForge

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Related Compounds

ethyl 3-butyl-2,2-dimethyloctanoate
CID 170228697
methyl 3-decyl-2,2-dimethyltridecanoate
CID 175420774
butyl 3-amino-2,2-dimethylheptadecanoate
CID 88632153
dioctyl 2,2,3,3-tetramethylbutanedioate
CID 169094094
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586
heptadecyl 2,2-dimethylpropanoate
CID 568514
1-O-nonyl 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91714620
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185
pentyl 2-methyl-2-sulfanylpropanoate
CID 87712895
1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate
CID 91714576

Frequently Asked Questions

What is the IUPAC name of didecyl 3,12-didecyl-2,2,13,13-tetramethyltetradecanedioate?
The IUPAC name of didecyl 3,12-didecyl-2,2,13,13-tetramethyltetradecanedioate (CID 140868250) is didecyl 3,12-didecyl-2,2,13,13-tetramethyltetradecanedioate.
What is the SMILES notation for didecyl 3,12-didecyl-2,2,13,13-tetramethyltetradecanedioate?
The canonical SMILES for didecyl 3,12-didecyl-2,2,13,13-tetramethyltetradecanedioate is CCCCCCCCCCOC(=O)C(C)(C)C(CCCCCCCCCC)CCCCCCCCC(CCCCCCCCCC)C(C)(C)C(=O)OCCCCCCCCCC.
What is the InChIKey of didecyl 3,12-didecyl-2,2,13,13-tetramethyltetradecanedioate?
The InChIKey is CRFDDHXIBRZJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H114O4/c1-9-13-17-21-25-29-35-41-47-53(57(5,6)55(59)61-51-45-39-33-27-23-19-15-11-3)49-43-37-31-32-38-44-50-54(48-42-36-30-26-22-18-14-10-2)58(7,8)56(60)62-52-46-40-34-28-24-20-16-12-4/h53-54H,9-52H2,1-8H3.
What are the key properties of didecyl 3,12-didecyl-2,2,13,13-tetramethyltetradecanedioate?
didecyl 3,12-didecyl-2,2,13,13-tetramethyltetradecanedioate has a molecular weight of 875.55 g/mol, XLogP of 19.82, 49 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for didecyl 3,12-didecyl-2,2,13,13-tetramethyltetradecanedioate is sourced from PubChem (CID 140868250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).