(2E,4E,8E,11E,14E,17E)-2-ethylicosa-2,4,8,11,14,17-hexaenoic acid

C22H32O2 — CID 87430534

IUPAC(2E,4E,8E,11E,14E,17E)-2-ethylicosa-2,4,8,11,14,17-hexaenoic acid
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/CC/C=C/C=C(\CC)C(=O)O
InChIInChI=1S/C22H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(4-2)22(23)24/h5-6,8-9,11-12,14-15,18-20H,3-4,7,10,13,16-17H2,1-2H3,(H,23,24)/b6-5+,9-8+,12-11+,15-14+,19-18+,21-20+
InChIKeyQTEYUDIVHWTRGG-KKXDHQIASA-N
MW328.50 g/mol
LogP6.55
Rot. Bonds13

About (2E,4E,8E,11E,14E,17E)-2-ethylicosa-2,4,8,11,14,17-hexaenoic acid

(2E,4E,8E,11E,14E,17E)-2-ethylicosa-2,4,8,11,14,17-hexaenoic acid (PubChem CID 87430534) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is (2E,4E,8E,11E,14E,17E)-2-ethylicosa-2,4,8,11,14,17-hexaenoic acid.

Molecular Properties

Compound Name(2E,4E,8E,11E,14E,17E)-2-ethylicosa-2,4,8,11,14,17-hexaenoic acid
PubChem CID87430534
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name(2E,4E,8E,11E,14E,17E)-2-ethylicosa-2,4,8,11,14,17-hexaenoic acid
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/CC/C=C/C=C(\CC)C(=O)O
InChIInChI=1S/C22H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(4-2)22(23)24/h5-6,8-9,11-12,14-15,18-20H,3-4,7,10,13,16-17H2,1-2H3,(H,23,24)/b6-5+,9-8+,12-11+,15-14+,19-18+,21-20+
InChIKeyQTEYUDIVHWTRGG-KKXDHQIASA-N
XLogP6.55
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 ≤ 56.55
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'}

Analyze (2E,4E,8E,11E,14E,17E)-2-ethylicosa-2,4,8,11,14,17-hexaenoic acid with MolForge

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Related Compounds

docosa-4,8,10,13,16,19-hexaenoic acid
CID 91377842
(10Z,13Z,16Z,19Z)-docosa-2,4,6,10,13,16,19-heptaenoic acid
CID 87987509
docosa-2,4,7,9,13,16,19-heptaenoic acid
CID 173077864
ethyl (2E,4E,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-2,4,7,10,13,16,19-heptaenoate
CID 25008049
(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoic acid
CID 5282849
(4E,8E,12Z,15Z)-octadeca-4,8,12,15-tetraenoic acid
CID 131751278
2-ethylhexadeca-2,4,6-trienoic acid
CID 175162220
(5Z,8Z,11Z)-tetradeca-5,8,11-trienoic acid
CID 118863896
(4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122651975
(4E,7Z,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652065
(4Z,7E,10Z,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652072
(4E,7E,10E,13E,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 57417355

Frequently Asked Questions

What is the IUPAC name of (2E,4E,8E,11E,14E,17E)-2-ethylicosa-2,4,8,11,14,17-hexaenoic acid?
The IUPAC name of (2E,4E,8E,11E,14E,17E)-2-ethylicosa-2,4,8,11,14,17-hexaenoic acid (CID 87430534) is (2E,4E,8E,11E,14E,17E)-2-ethylicosa-2,4,8,11,14,17-hexaenoic acid.
What is the SMILES notation for (2E,4E,8E,11E,14E,17E)-2-ethylicosa-2,4,8,11,14,17-hexaenoic acid?
The canonical SMILES for (2E,4E,8E,11E,14E,17E)-2-ethylicosa-2,4,8,11,14,17-hexaenoic acid is CC/C=C/C/C=C/C/C=C/C/C=C/CC/C=C/C=C(\CC)C(=O)O.
What is the InChIKey of (2E,4E,8E,11E,14E,17E)-2-ethylicosa-2,4,8,11,14,17-hexaenoic acid?
The InChIKey is QTEYUDIVHWTRGG-KKXDHQIASA-N. The full InChI is InChI=1S/C22H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(4-2)22(23)24/h5-6,8-9,11-12,14-15,18-20H,3-4,7,10,13,16-17H2,1-2H3,(H,23,24)/b6-5+,9-8+,12-11+,15-14+,19-18+,21-20+.
What are the key properties of (2E,4E,8E,11E,14E,17E)-2-ethylicosa-2,4,8,11,14,17-hexaenoic acid?
(2E,4E,8E,11E,14E,17E)-2-ethylicosa-2,4,8,11,14,17-hexaenoic acid has a molecular weight of 328.50 g/mol, XLogP of 6.55, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,8E,11E,14E,17E)-2-ethylicosa-2,4,8,11,14,17-hexaenoic acid is sourced from PubChem (CID 87430534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).