icosa-2,4,8-trienoic acid

C20H34O2 — CID 78383952

IUPACicosa-2,4,8-trienoic acid
SMILESCCCCCCCCCCCC=CCCC=CC=CC(=O)O
InChIInChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h12-13,16-19H,2-11,14-15H2,1H3,(H,21,22)
InChIKeyYPZJEBFWHLRBCH-UHFFFAOYSA-N
MW306.49 g/mol
LogP6.44
Rot. Bonds15

About icosa-2,4,8-trienoic acid

icosa-2,4,8-trienoic acid (PubChem CID 78383952) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is icosa-2,4,8-trienoic acid.

Molecular Properties

Compound Nameicosa-2,4,8-trienoic acid
PubChem CID78383952
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Nameicosa-2,4,8-trienoic acid
SMILESCCCCCCCCCCCC=CCCC=CC=CC(=O)O
InChIInChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h12-13,16-19H,2-11,14-15H2,1H3,(H,21,22)
InChIKeyYPZJEBFWHLRBCH-UHFFFAOYSA-N
XLogP6.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 56.44
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E,8E)-tetradeca-2,4,8-trienoic acid
CID 88513296
(2E,4E)-icosa-2,4-dienoic acid
CID 11483665
(2E,4E)-tetracosa-2,4-dienoic acid
CID 19784025
(2E,4E)-undeca-2,4-dienoic acid
CID 5312374
triaconta-2,4-dienoic acid
CID 54201076
pentadeca-2,4-dienoic acid
CID 54493784
(2E,4E,6E,8E,10E,12Z)-docosa-2,4,6,8,10,12-hexaenoic acid
CID 122652013
(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid
CID 71774758
azane;dodeca-2,4-dienoic acid
CID 174563549
(2Z,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 142697366
(2E,4Z,6Z,8E,10Z)-docosa-2,4,6,8,10-pentaenoic acid
CID 122652082
docosa-2,4,6,8-tetraenoic acid
CID 158920983

Frequently Asked Questions

What is the IUPAC name of icosa-2,4,8-trienoic acid?
The IUPAC name of icosa-2,4,8-trienoic acid (CID 78383952) is icosa-2,4,8-trienoic acid.
What is the SMILES notation for icosa-2,4,8-trienoic acid?
The canonical SMILES for icosa-2,4,8-trienoic acid is CCCCCCCCCCCC=CCCC=CC=CC(=O)O.
What is the InChIKey of icosa-2,4,8-trienoic acid?
The InChIKey is YPZJEBFWHLRBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h12-13,16-19H,2-11,14-15H2,1H3,(H,21,22).
What are the key properties of icosa-2,4,8-trienoic acid?
icosa-2,4,8-trienoic acid has a molecular weight of 306.49 g/mol, XLogP of 6.44, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for icosa-2,4,8-trienoic acid is sourced from PubChem (CID 78383952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).