henicosanoyl docosanoate

C43H84O3 — CID 175302110

IUPAChenicosanoyl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H84O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43(45)46-42(44)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-41H2,1-2H3
InChIKeyMWCRTMABFGUVIH-UHFFFAOYSA-N
MW649.14 g/mol
LogP15.31
Rot. Bonds39

About henicosanoyl docosanoate

henicosanoyl docosanoate (PubChem CID 175302110) has the molecular formula C43H84O3 and a molecular weight of 649.14 g/mol. Its IUPAC name is henicosanoyl docosanoate.

Molecular Properties

Compound Namehenicosanoyl docosanoate
PubChem CID175302110
Molecular FormulaC43H84O3
Molecular Weight649.14 g/mol
Exact Mass648.64
IUPAC Namehenicosanoyl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H84O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43(45)46-42(44)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-41H2,1-2H3
InChIKeyMWCRTMABFGUVIH-UHFFFAOYSA-N
XLogP15.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.14
LogP ≤ 515.31
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

pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
ethane;octadecanoyl octadecanoate
CID 174636018
dodecanoyl dodecanoate;sulfane
CID 174888621
dodecanoyl dodecanoate;ethanol
CID 157135932
barium(2+);hydride;tetradecanoyl octadecanoate
CID 173487344
alumane;tetradecanoyl tetradecanoate;zinc
CID 173056587
lithium;hydride;octadecanoyl octadecanoate
CID 173213572
sodium;hydride;octanoyl octadecanoate
CID 173299765
dimagnesium;hydride;octanoyl nonanoate
CID 173350216

Frequently Asked Questions

What is the IUPAC name of henicosanoyl docosanoate?
The IUPAC name of henicosanoyl docosanoate (CID 175302110) is henicosanoyl docosanoate.
What is the SMILES notation for henicosanoyl docosanoate?
The canonical SMILES for henicosanoyl docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of henicosanoyl docosanoate?
The InChIKey is MWCRTMABFGUVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H84O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43(45)46-42(44)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-41H2,1-2H3.
What are the key properties of henicosanoyl docosanoate?
henicosanoyl docosanoate has a molecular weight of 649.14 g/mol, XLogP of 15.31, 39 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for henicosanoyl docosanoate is sourced from PubChem (CID 175302110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).