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

C18H28O2 — CID 89498479

IUPAC(2E)-octadeca-2,4,6,8-tetraenoic acid
SMILESCCCCCCCCCC=CC=CC=C/C=C/C(=O)O
InChIInChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h10-17H,2-9H2,1H3,(H,19,20)/b11-10?,13-12?,15-14?,17-16+
InChIKeyLGHXTTIAZFVCCU-RYGAULMCSA-N
MW276.42 g/mol
LogP5.44
Rot. Bonds12

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

(2E)-octadeca-2,4,6,8-tetraenoic acid (PubChem CID 89498479) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (2E)-octadeca-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name(2E)-octadeca-2,4,6,8-tetraenoic acid
PubChem CID89498479
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(2E)-octadeca-2,4,6,8-tetraenoic acid
SMILESCCCCCCCCCC=CC=CC=C/C=C/C(=O)O
InChIInChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h10-17H,2-9H2,1H3,(H,19,20)/b11-10?,13-12?,15-14?,17-16+
InChIKeyLGHXTTIAZFVCCU-RYGAULMCSA-N
XLogP5.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 55.44
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

(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
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)-octadeca-2,4,6,8-tetraenoic acid?
The IUPAC name of (2E)-octadeca-2,4,6,8-tetraenoic acid (CID 89498479) is (2E)-octadeca-2,4,6,8-tetraenoic acid.
What is the SMILES notation for (2E)-octadeca-2,4,6,8-tetraenoic acid?
The canonical SMILES for (2E)-octadeca-2,4,6,8-tetraenoic acid is CCCCCCCCCC=CC=CC=C/C=C/C(=O)O.
What is the InChIKey of (2E)-octadeca-2,4,6,8-tetraenoic acid?
The InChIKey is LGHXTTIAZFVCCU-RYGAULMCSA-N. The full InChI is InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h10-17H,2-9H2,1H3,(H,19,20)/b11-10?,13-12?,15-14?,17-16+.
What are the key properties of (2E)-octadeca-2,4,6,8-tetraenoic acid?
(2E)-octadeca-2,4,6,8-tetraenoic acid has a molecular weight of 276.42 g/mol, XLogP of 5.44, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-octadeca-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 89498479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).