(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid

C21H34O2 — CID 71774758

IUPAC(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid
SMILESCCCCCCCCCCCC/C=C/C=C/C=C/C=C/C(=O)O
InChIInChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h13-20H,2-12H2,1H3,(H,22,23)/b14-13+,16-15+,18-17+,20-19+
InChIKeyFKUZSZSHDNEWMR-OOHUXFJYSA-N
MW318.50 g/mol
LogP6.61
Rot. Bonds15

About (2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid

(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid (PubChem CID 71774758) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is (2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid
PubChem CID71774758
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid
SMILESCCCCCCCCCCCC/C=C/C=C/C=C/C=C/C(=O)O
InChIInChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h13-20H,2-12H2,1H3,(H,22,23)/b14-13+,16-15+,18-17+,20-19+
InChIKeyFKUZSZSHDNEWMR-OOHUXFJYSA-N
XLogP6.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 56.61
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'}

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Related Compounds

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
(2E,4Z,6E,8E,10E)-docosa-2,4,6,8,10-pentaenoic acid
CID 122651989

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid?
The IUPAC name of (2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid (CID 71774758) is (2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid.
What is the SMILES notation for (2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid?
The canonical SMILES for (2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid is CCCCCCCCCCCC/C=C/C=C/C=C/C=C/C(=O)O.
What is the InChIKey of (2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid?
The InChIKey is FKUZSZSHDNEWMR-OOHUXFJYSA-N. The full InChI is InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h13-20H,2-12H2,1H3,(H,22,23)/b14-13+,16-15+,18-17+,20-19+.
What are the key properties of (2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid?
(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid has a molecular weight of 318.50 g/mol, XLogP of 6.61, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 71774758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).