tridecyl 2,2-di(tridecyl)hexadecanoate

C55H110O2 — CID 175533725

IUPACtridecyl 2,2-di(tridecyl)hexadecanoate
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCC)(CCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C55H110O2/c1-5-9-13-17-21-25-29-32-36-40-44-48-52-55(50-46-42-38-34-30-26-22-18-14-10-6-2,51-47-43-39-35-31-27-23-19-15-11-7-3)54(56)57-53-49-45-41-37-33-28-24-20-16-12-8-4/h5-53H2,1-4H3
InChIKeyATQCJEDPWBRPDY-UHFFFAOYSA-N
MW803.48 g/mol
LogP20.32
Rot. Bonds50

About tridecyl 2,2-di(tridecyl)hexadecanoate

tridecyl 2,2-di(tridecyl)hexadecanoate (PubChem CID 175533725) has the molecular formula C55H110O2 and a molecular weight of 803.48 g/mol. Its IUPAC name is tridecyl 2,2-di(tridecyl)hexadecanoate.

Molecular Properties

Compound Nametridecyl 2,2-di(tridecyl)hexadecanoate
PubChem CID175533725
Molecular FormulaC55H110O2
Molecular Weight803.48 g/mol
Exact Mass802.85
IUPAC Nametridecyl 2,2-di(tridecyl)hexadecanoate
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCC)(CCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C55H110O2/c1-5-9-13-17-21-25-29-32-36-40-44-48-52-55(50-46-42-38-34-30-26-22-18-14-10-6-2,51-47-43-39-35-31-27-23-19-15-11-7-3)54(56)57-53-49-45-41-37-33-28-24-20-16-12-8-4/h5-53H2,1-4H3
InChIKeyATQCJEDPWBRPDY-UHFFFAOYSA-N
XLogP20.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds50
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.48
LogP ≤ 520.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

octyl 2,2-dioctyldecanoate
CID 90110447
hexyl 2,2-dihexyloctanoate
CID 90110386
azane;hexyl 2,2-dihexyloctanoate
CID 90110385
dibutyl 2,2-dioctylhexanedioate
CID 175019824
ethyl 2-heptyl-2-undecyltetradecanoate
CID 175402901
9-(2-hydroxyethyl)-9-octoxycarbonylheptadecanoic acid
CID 173373289
hexadecyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate
CID 139170510
2-(2-hydroxyethoxy)ethyl 2,2-dioctyldecanoate
CID 141407378
octyl 2-dodecyl-2-hydroxyoctadecanoate
CID 87083782
decyl 2-methyl-2-pentyltetradecanoate
CID 175595411
undecyl 2-methyl-2-nonyltridecanoate
CID 175595362
2-hydroxyethyl 2,2-diethyloctanoate
CID 164897952

Frequently Asked Questions

What is the IUPAC name of tridecyl 2,2-di(tridecyl)hexadecanoate?
The IUPAC name of tridecyl 2,2-di(tridecyl)hexadecanoate (CID 175533725) is tridecyl 2,2-di(tridecyl)hexadecanoate.
What is the SMILES notation for tridecyl 2,2-di(tridecyl)hexadecanoate?
The canonical SMILES for tridecyl 2,2-di(tridecyl)hexadecanoate is CCCCCCCCCCCCCCC(CCCCCCCCCCCCC)(CCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCC.
What is the InChIKey of tridecyl 2,2-di(tridecyl)hexadecanoate?
The InChIKey is ATQCJEDPWBRPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H110O2/c1-5-9-13-17-21-25-29-32-36-40-44-48-52-55(50-46-42-38-34-30-26-22-18-14-10-6-2,51-47-43-39-35-31-27-23-19-15-11-7-3)54(56)57-53-49-45-41-37-33-28-24-20-16-12-8-4/h5-53H2,1-4H3.
What are the key properties of tridecyl 2,2-di(tridecyl)hexadecanoate?
tridecyl 2,2-di(tridecyl)hexadecanoate has a molecular weight of 803.48 g/mol, XLogP of 20.32, 50 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl 2,2-di(tridecyl)hexadecanoate is sourced from PubChem (CID 175533725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).