docosa-2,4,6,8-tetraen-18-ynoic acid

C22H32O2 — CID 141041074

IUPACdocosa-2,4,6,8-tetraen-18-ynoic acid
SMILESCCCC#CCCCCCCCCC=CC=CC=CC=CC(=O)O
InChIInChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h14-21H,2-3,6-13H2,1H3,(H,23,24)
InChIKeyAQKGVOUHCUUSEC-UHFFFAOYSA-N
MW328.50 g/mol
LogP6.22
Rot. Bonds13

About docosa-2,4,6,8-tetraen-18-ynoic acid

docosa-2,4,6,8-tetraen-18-ynoic acid (PubChem CID 141041074) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is docosa-2,4,6,8-tetraen-18-ynoic acid.

Molecular Properties

Compound Namedocosa-2,4,6,8-tetraen-18-ynoic acid
PubChem CID141041074
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Namedocosa-2,4,6,8-tetraen-18-ynoic acid
SMILESCCCC#CCCCCCCCCC=CC=CC=CC=CC(=O)O
InChIInChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h14-21H,2-3,6-13H2,1H3,(H,23,24)
InChIKeyAQKGVOUHCUUSEC-UHFFFAOYSA-N
XLogP6.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(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,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,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
nonacosa-2,4,6-trienoic acid
CID 54271388

Frequently Asked Questions

What is the IUPAC name of docosa-2,4,6,8-tetraen-18-ynoic acid?
The IUPAC name of docosa-2,4,6,8-tetraen-18-ynoic acid (CID 141041074) is docosa-2,4,6,8-tetraen-18-ynoic acid.
What is the SMILES notation for docosa-2,4,6,8-tetraen-18-ynoic acid?
The canonical SMILES for docosa-2,4,6,8-tetraen-18-ynoic acid is CCCC#CCCCCCCCCC=CC=CC=CC=CC(=O)O.
What is the InChIKey of docosa-2,4,6,8-tetraen-18-ynoic acid?
The InChIKey is AQKGVOUHCUUSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h14-21H,2-3,6-13H2,1H3,(H,23,24).
What are the key properties of docosa-2,4,6,8-tetraen-18-ynoic acid?
docosa-2,4,6,8-tetraen-18-ynoic acid has a molecular weight of 328.50 g/mol, XLogP of 6.22, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for docosa-2,4,6,8-tetraen-18-ynoic acid is sourced from PubChem (CID 141041074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).