(4E,6E,8Z)-icosa-4,6,8-trien-2-ynoic acid

C20H30O2 — CID 88835250

IUPAC(4E,6E,8Z)-icosa-4,6,8-trien-2-ynoic acid
SMILESCCCCCCCCCCC/C=C\C=C\C=C\C#CC(=O)O
InChIInChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h12-17H,2-11H2,1H3,(H,21,22)/b13-12-,15-14+,17-16+
InChIKeyORWVRSLYOVOTFL-LYSZKYHMSA-N
MW302.46 g/mol
LogP5.66
Rot. Bonds12

About (4E,6E,8Z)-icosa-4,6,8-trien-2-ynoic acid

(4E,6E,8Z)-icosa-4,6,8-trien-2-ynoic acid (PubChem CID 88835250) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (4E,6E,8Z)-icosa-4,6,8-trien-2-ynoic acid.

Molecular Properties

Compound Name(4E,6E,8Z)-icosa-4,6,8-trien-2-ynoic acid
PubChem CID88835250
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(4E,6E,8Z)-icosa-4,6,8-trien-2-ynoic acid
SMILESCCCCCCCCCCC/C=C\C=C\C=C\C#CC(=O)O
InChIInChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h12-17H,2-11H2,1H3,(H,21,22)/b13-12-,15-14+,17-16+
InChIKeyORWVRSLYOVOTFL-LYSZKYHMSA-N
XLogP5.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(7E,9E,15E,17E)-tetracosa-7,9,15,17-tetraen-11,13-diyne
CID 101258557
(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid
CID 18424809
(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid
CID 71774758
heptadeca-2,4,6-trienoic acid
CID 54182900
(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
(2E,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 156787428
(2E)-octadeca-2,4,6,8-tetraenoic acid
CID 89498479
tricosa-2,4,6,8-tetraenoic acid
CID 53406034
(2E,4E,6Z,8Z,10Z,12E)-docosa-2,4,6,8,10,12-hexaenoic acid
CID 175729583
(2E,4Z,6Z,8E)-hexadeca-2,4,6,8-tetraenoic acid
CID 21158972

Frequently Asked Questions

What is the IUPAC name of (4E,6E,8Z)-icosa-4,6,8-trien-2-ynoic acid?
The IUPAC name of (4E,6E,8Z)-icosa-4,6,8-trien-2-ynoic acid (CID 88835250) is (4E,6E,8Z)-icosa-4,6,8-trien-2-ynoic acid.
What is the SMILES notation for (4E,6E,8Z)-icosa-4,6,8-trien-2-ynoic acid?
The canonical SMILES for (4E,6E,8Z)-icosa-4,6,8-trien-2-ynoic acid is CCCCCCCCCCC/C=C\C=C\C=C\C#CC(=O)O.
What is the InChIKey of (4E,6E,8Z)-icosa-4,6,8-trien-2-ynoic acid?
The InChIKey is ORWVRSLYOVOTFL-LYSZKYHMSA-N. The full InChI is InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h12-17H,2-11H2,1H3,(H,21,22)/b13-12-,15-14+,17-16+.
What are the key properties of (4E,6E,8Z)-icosa-4,6,8-trien-2-ynoic acid?
(4E,6E,8Z)-icosa-4,6,8-trien-2-ynoic acid has a molecular weight of 302.46 g/mol, XLogP of 5.66, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E,8Z)-icosa-4,6,8-trien-2-ynoic acid is sourced from PubChem (CID 88835250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).