formic acid;icosanoic acid

C21H42O4 — CID 161473849

IUPACformic acid;icosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCC(=O)O.O=CO
InChIInChI=1S/C20H40O2.CH2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;2-1-3/h2-19H2,1H3,(H,21,22);1H,(H,2,3)
InChIKeyWDLHZIWCOHDLKU-UHFFFAOYSA-N
MW358.56 g/mol
LogP6.81
Rot. Bonds18

About formic acid;icosanoic acid

formic acid;icosanoic acid (PubChem CID 161473849) has the molecular formula C21H42O4 and a molecular weight of 358.56 g/mol. Its IUPAC name is formic acid;icosanoic acid.

Molecular Properties

Compound Nameformic acid;icosanoic acid
PubChem CID161473849
Molecular FormulaC21H42O4
Molecular Weight358.56 g/mol
Exact Mass358.31
IUPAC Nameformic acid;icosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCC(=O)O.O=CO
InChIInChI=1S/C20H40O2.CH2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;2-1-3/h2-19H2,1H3,(H,21,22);1H,(H,2,3)
InChIKeyWDLHZIWCOHDLKU-UHFFFAOYSA-N
XLogP6.81
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.56
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912
dodecanoic acid
CID 158187269

Frequently Asked Questions

What is the IUPAC name of formic acid;icosanoic acid?
The IUPAC name of formic acid;icosanoic acid (CID 161473849) is formic acid;icosanoic acid.
What is the SMILES notation for formic acid;icosanoic acid?
The canonical SMILES for formic acid;icosanoic acid is CCCCCCCCCCCCCCCCCCCC(=O)O.O=CO.
What is the InChIKey of formic acid;icosanoic acid?
The InChIKey is WDLHZIWCOHDLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2.CH2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;2-1-3/h2-19H2,1H3,(H,21,22);1H,(H,2,3).
What are the key properties of formic acid;icosanoic acid?
formic acid;icosanoic acid has a molecular weight of 358.56 g/mol, XLogP of 6.81, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;icosanoic acid is sourced from PubChem (CID 161473849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).