tridecyl 2-hexadecyl-3-oxoicosanoate

C49H96O3 — CID 87208535

IUPACtridecyl 2-hexadecyl-3-oxoicosanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C49H96O3/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-48(50)47(44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2)49(51)52-46-43-40-37-34-31-21-18-15-12-9-6-3/h47H,4-46H2,1-3H3
InChIKeyZEDCMAVKVRICGA-UHFFFAOYSA-N
MW733.30 g/mol
LogP17.16
Rot. Bonds45

About tridecyl 2-hexadecyl-3-oxoicosanoate

tridecyl 2-hexadecyl-3-oxoicosanoate (PubChem CID 87208535) has the molecular formula C49H96O3 and a molecular weight of 733.30 g/mol. Its IUPAC name is tridecyl 2-hexadecyl-3-oxoicosanoate.

Molecular Properties

Compound Nametridecyl 2-hexadecyl-3-oxoicosanoate
PubChem CID87208535
Molecular FormulaC49H96O3
Molecular Weight733.30 g/mol
Exact Mass732.74
IUPAC Nametridecyl 2-hexadecyl-3-oxoicosanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C49H96O3/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-48(50)47(44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2)49(51)52-46-43-40-37-34-31-21-18-15-12-9-6-3/h47H,4-46H2,1-3H3
InChIKeyZEDCMAVKVRICGA-UHFFFAOYSA-N
XLogP17.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds45
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.30
LogP ≤ 517.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-acetyloctanoate
CID 121790
Isocetyl Stearate
CID 91410
2-Ethylhexyl stearate
CID 13132266
Ethyl 2-acetylhexanoate
CID 95466
Ethylhexyl Palmitate
CID 62851
Isocetyl Isostearate
CID 104050
Dodecanoic acid, 2-ethylhexyl ester
CID 89309
Isopropyl Isostearate
CID 94625
Isotridecyl Stearate
CID 160206
Octyldodecyl Stearate
CID 90834
Octyldodecyl Myristate
CID 90835
Isodecyl Stearate
CID 94422

Frequently Asked Questions

What is the IUPAC name of tridecyl 2-hexadecyl-3-oxoicosanoate?
The IUPAC name of tridecyl 2-hexadecyl-3-oxoicosanoate (CID 87208535) is tridecyl 2-hexadecyl-3-oxoicosanoate.
What is the SMILES notation for tridecyl 2-hexadecyl-3-oxoicosanoate?
The canonical SMILES for tridecyl 2-hexadecyl-3-oxoicosanoate is CCCCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCC.
What is the InChIKey of tridecyl 2-hexadecyl-3-oxoicosanoate?
The InChIKey is ZEDCMAVKVRICGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H96O3/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-48(50)47(44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2)49(51)52-46-43-40-37-34-31-21-18-15-12-9-6-3/h47H,4-46H2,1-3H3.
What are the key properties of tridecyl 2-hexadecyl-3-oxoicosanoate?
tridecyl 2-hexadecyl-3-oxoicosanoate has a molecular weight of 733.30 g/mol, XLogP of 17.16, 45 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl 2-hexadecyl-3-oxoicosanoate is sourced from PubChem (CID 87208535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).