henicosa-11,14,17-trienoic acid

C21H36O2 — CID 169277280

IUPAChenicosa-11,14,17-trienoic acid
SMILESCCCC=CCC=CCC=CCCCCCCCCCC(=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/h4-5,7-8,10-11H,2-3,6,9,12-20H2,1H3,(H,22,23)
InChIKeyYZXQVFRPJJBXJK-UHFFFAOYSA-N
MW320.52 g/mol
LogP6.83
Rot. Bonds16

About henicosa-11,14,17-trienoic acid

henicosa-11,14,17-trienoic acid (PubChem CID 169277280) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is henicosa-11,14,17-trienoic acid.

Molecular Properties

Compound Namehenicosa-11,14,17-trienoic acid
PubChem CID169277280
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Namehenicosa-11,14,17-trienoic acid
SMILESCCCC=CCC=CCC=CCCCCCCCCCC(=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/h4-5,7-8,10-11H,2-3,6,9,12-20H2,1H3,(H,22,23)
InChIKeyYZXQVFRPJJBXJK-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

(11Z,14Z)-octadeca-11,14-dienoic acid
CID 5312450
(9Z)-hexadeca-9,12-dienoic acid
CID 87441116
(8E,11E,14E)-octadeca-8,11,14-trienoic acid
CID 6507258
(5Z,13Z,16Z)-icosa-5,13,16-trienoic acid
CID 52921834
(E)-undec-7-enoic acid
CID 5312729
(E)-tetracos-20-enoic acid
CID 171117693
tetracosa-9,12,15,18-tetraenoic acid
CID 75955148
(9E,12E)-(113C)octadeca-9,12-dienoic acid
CID 171042521
(10E,13E)-octadeca-10,13-dienoic acid
CID 22457197
triaconta-18,21-dienoic acid
CID 169276961
octacosa-15,18-dienoic acid
CID 169277492
(7Z)-docosa-7,10,13,16-tetraenoic acid
CID 87131782

Frequently Asked Questions

What is the IUPAC name of henicosa-11,14,17-trienoic acid?
The IUPAC name of henicosa-11,14,17-trienoic acid (CID 169277280) is henicosa-11,14,17-trienoic acid.
What is the SMILES notation for henicosa-11,14,17-trienoic acid?
The canonical SMILES for henicosa-11,14,17-trienoic acid is CCCC=CCC=CCC=CCCCCCCCCCC(=O)O.
What is the InChIKey of henicosa-11,14,17-trienoic acid?
The InChIKey is YZXQVFRPJJBXJK-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/h4-5,7-8,10-11H,2-3,6,9,12-20H2,1H3,(H,22,23).
What are the key properties of henicosa-11,14,17-trienoic acid?
henicosa-11,14,17-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-11,14,17-trienoic acid is sourced from PubChem (CID 169277280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).