henicosa-13,16,19-trienoic acid

C21H36O2 — CID 169277363

IUPAChenicosa-13,16,19-trienoic acid
SMILESCC=CCC=CCC=CCCCCCCCCCCCC(=O)O
InChIInChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-3,5-6,8-9H,4,7,10-20H2,1H3,(H,22,23)
InChIKeyRQAQHZMCGXDYJL-UHFFFAOYSA-N
MW320.52 g/mol
LogP6.83
Rot. Bonds16

About henicosa-13,16,19-trienoic acid

henicosa-13,16,19-trienoic acid (PubChem CID 169277363) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is henicosa-13,16,19-trienoic acid.

Molecular Properties

Compound Namehenicosa-13,16,19-trienoic acid
PubChem CID169277363
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Namehenicosa-13,16,19-trienoic acid
SMILESCC=CCC=CCC=CCCCCCCCCCCCC(=O)O
InChIInChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-3,5-6,8-9H,4,7,10-20H2,1H3,(H,22,23)
InChIKeyRQAQHZMCGXDYJL-UHFFFAOYSA-N
XLogP6.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

octacosa-20,23,26-trienoic acid
CID 169277364
nonacosa-21,24,27-trienoic acid
CID 169276996
(9Z,12Z)-henicosa-9,12-dienedioic acid
CID 88967017
tetradeca-5,8-dienedioic acid
CID 54091580
(Z)-hexadec-11-enoic acid;(9E)-tetradeca-9,12-dienal
CID 175736051
(9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid
CID 14647994
(8Z,11Z,14Z)-nonadeca-8,11,14-trienoic acid
CID 127257850
(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoic acid
CID 165203838
icosa-8,14,17-trienoic acid
CID 54189424
octacosa-10,13,16,19,22,25-hexaenoic acid
CID 75955160
(11Z,14Z)-octadeca-11,14-dienoic acid
CID 5312450
henicosa-15,18-dienoic acid
CID 169277369

Frequently Asked Questions

What is the IUPAC name of henicosa-13,16,19-trienoic acid?
The IUPAC name of henicosa-13,16,19-trienoic acid (CID 169277363) is henicosa-13,16,19-trienoic acid.
What is the SMILES notation for henicosa-13,16,19-trienoic acid?
The canonical SMILES for henicosa-13,16,19-trienoic acid is CC=CCC=CCC=CCCCCCCCCCCCC(=O)O.
What is the InChIKey of henicosa-13,16,19-trienoic acid?
The InChIKey is RQAQHZMCGXDYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-3,5-6,8-9H,4,7,10-20H2,1H3,(H,22,23).
What are the key properties of henicosa-13,16,19-trienoic acid?
henicosa-13,16,19-trienoic acid has a molecular weight of 320.52 g/mol, XLogP of 6.83, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for henicosa-13,16,19-trienoic acid is sourced from PubChem (CID 169277363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).