icosanoic acid;octadecyl acetate

C40H80O4 — CID 160822972

IUPACicosanoic acid;octadecyl acetate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCOC(C)=O
InChIInChI=1S/2C20H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-19H2,1-2H3;2-19H2,1H3,(H,21,22)
InChIKeySFUCZNOYIOCVHT-UHFFFAOYSA-N
MW625.08 g/mol
LogP13.92
Rot. Bonds35

About icosanoic acid;octadecyl acetate

icosanoic acid;octadecyl acetate (PubChem CID 160822972) has the molecular formula C40H80O4 and a molecular weight of 625.08 g/mol. Its IUPAC name is icosanoic acid;octadecyl acetate.

Molecular Properties

Compound Nameicosanoic acid;octadecyl acetate
PubChem CID160822972
Molecular FormulaC40H80O4
Molecular Weight625.08 g/mol
Exact Mass624.61
IUPAC Nameicosanoic acid;octadecyl acetate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCOC(C)=O
InChIInChI=1S/2C20H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-19H2,1-2H3;2-19H2,1H3,(H,21,22)
InChIKeySFUCZNOYIOCVHT-UHFFFAOYSA-N
XLogP13.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.08
LogP ≤ 513.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 10084643
22-acetyloxydocosanoic acid
CID 91481566
5-acetyloxypentanoic acid
CID 12642003
acetic acid;octyl acetate
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[(Z)-dodec-7-enyl] acetate;(Z)-tetradec-9-enoic acid
CID 157118571
pentadec-6-enoic acid;tridec-4-enyl acetate
CID 159316398
12-heptoxycarbonyloxydodecanoic acid
CID 57225474
alumane;hexyl acetate
CID 174832794
azane;tetradecyl acetate
CID 87432458
CID 162323537
CID 162323537
hexadecyl octadecanoate;bis(octadecanoic acid)
CID 175591464
octadecanoic acid;tridecyl octadecanoate
CID 88512986

Frequently Asked Questions

What is the IUPAC name of icosanoic acid;octadecyl acetate?
The IUPAC name of icosanoic acid;octadecyl acetate (CID 160822972) is icosanoic acid;octadecyl acetate.
What is the SMILES notation for icosanoic acid;octadecyl acetate?
The canonical SMILES for icosanoic acid;octadecyl acetate is CCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCOC(C)=O.
What is the InChIKey of icosanoic acid;octadecyl acetate?
The InChIKey is SFUCZNOYIOCVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-19H2,1-2H3;2-19H2,1H3,(H,21,22).
What are the key properties of icosanoic acid;octadecyl acetate?
icosanoic acid;octadecyl acetate has a molecular weight of 625.08 g/mol, XLogP of 13.92, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for icosanoic acid;octadecyl acetate is sourced from PubChem (CID 160822972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).