icosanoate

C20H39O2- — CID 5461017

IUPACicosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)/p-1
InChIKeyVKOBVWXKNCXXDE-UHFFFAOYSA-M
MW311.53 g/mol
LogP5.78
Rot. Bonds18

About icosanoate

icosanoate (PubChem CID 5461017) has the molecular formula C20H39O2- and a molecular weight of 311.53 g/mol. Its IUPAC name is icosanoate.

Molecular Properties

Compound Nameicosanoate
PubChem CID5461017
Molecular FormulaC20H39O2-
Molecular Weight311.53 g/mol
Exact Mass311.30
IUPAC Nameicosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)/p-1
InChIKeyVKOBVWXKNCXXDE-UHFFFAOYSA-M
XLogP5.78
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.53
LogP ≤ 55.78
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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Frequently Asked Questions

What is the IUPAC name of icosanoate?
The IUPAC name of icosanoate (CID 5461017) is icosanoate.
What is the SMILES notation for icosanoate?
The canonical SMILES for icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)[O-].
What is the InChIKey of icosanoate?
The InChIKey is VKOBVWXKNCXXDE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)/p-1.
What are the key properties of icosanoate?
icosanoate has a molecular weight of 311.53 g/mol, XLogP of 5.78, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for icosanoate is sourced from PubChem (CID 5461017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).