tridecyl 2-hexadecylicosanoate

C49H98O2 — CID 159510432

IUPACtridecyl 2-hexadecylicosanoate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C49H98O2/c1-4-7-10-13-16-19-22-24-26-27-29-31-34-37-40-43-46-48(45-42-39-36-33-30-28-25-23-20-17-14-11-8-5-2)49(50)51-47-44-41-38-35-32-21-18-15-12-9-6-3/h48H,4-47H2,1-3H3
InChIKeyMANKYANCEGXMKI-UHFFFAOYSA-N
MW719.32 g/mol
LogP17.98
Rot. Bonds45

About tridecyl 2-hexadecylicosanoate

tridecyl 2-hexadecylicosanoate (PubChem CID 159510432) has the molecular formula C49H98O2 and a molecular weight of 719.32 g/mol. Its IUPAC name is tridecyl 2-hexadecylicosanoate.

Molecular Properties

Compound Nametridecyl 2-hexadecylicosanoate
PubChem CID159510432
Molecular FormulaC49H98O2
Molecular Weight719.32 g/mol
Exact Mass718.76
IUPAC Nametridecyl 2-hexadecylicosanoate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C49H98O2/c1-4-7-10-13-16-19-22-24-26-27-29-31-34-37-40-43-46-48(45-42-39-36-33-30-28-25-23-20-17-14-11-8-5-2)49(50)51-47-44-41-38-35-32-21-18-15-12-9-6-3/h48H,4-47H2,1-3H3
InChIKeyMANKYANCEGXMKI-UHFFFAOYSA-N
XLogP17.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds45
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.32
LogP ≤ 517.98
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

decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
hexadecyl 2-hexylicosanoate
CID 87088758
decyl 2-hexyltetradecanoate
CID 57466026
octyl 2-butyldocosanoate
CID 174740469
germane;pentyl 2-pentylheptanoate
CID 173457558
tetradecyl 2-butylhexanoate
CID 91318887
butyl 2-butyldocosanoate
CID 175080024
16-methylheptadecyl (2S)-2-hexyldecanoate
CID 99121761
6-aminohexyl 2-hexyloctanoate
CID 176644793

Frequently Asked Questions

What is the IUPAC name of tridecyl 2-hexadecylicosanoate?
The IUPAC name of tridecyl 2-hexadecylicosanoate (CID 159510432) is tridecyl 2-hexadecylicosanoate.
What is the SMILES notation for tridecyl 2-hexadecylicosanoate?
The canonical SMILES for tridecyl 2-hexadecylicosanoate is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCC.
What is the InChIKey of tridecyl 2-hexadecylicosanoate?
The InChIKey is MANKYANCEGXMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H98O2/c1-4-7-10-13-16-19-22-24-26-27-29-31-34-37-40-43-46-48(45-42-39-36-33-30-28-25-23-20-17-14-11-8-5-2)49(50)51-47-44-41-38-35-32-21-18-15-12-9-6-3/h48H,4-47H2,1-3H3.
What are the key properties of tridecyl 2-hexadecylicosanoate?
tridecyl 2-hexadecylicosanoate has a molecular weight of 719.32 g/mol, XLogP of 17.98, 45 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl 2-hexadecylicosanoate is sourced from PubChem (CID 159510432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).