(4E,6E,8E,10E,12E,17E)-docosa-4,6,8,10,12,17-hexaenoic acid

C22H32O2 — CID 153399699

IUPAC(4E,6E,8E,10E,12E,17E)-docosa-4,6,8,10,12,17-hexaenoic acid
SMILESCCCC/C=C/CCC/C=C/C=C/C=C/C=C/C=C/CCC(=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/h5-6,10-19H,2-4,7-9,20-21H2,1H3,(H,23,24)/b6-5+,11-10+,13-12+,15-14+,17-16+,19-18+
InChIKeyHFMWIHGSBQIYMU-IWAGLTPUSA-N
MW328.50 g/mol
LogP6.55
Rot. Bonds14

About (4E,6E,8E,10E,12E,17E)-docosa-4,6,8,10,12,17-hexaenoic acid

(4E,6E,8E,10E,12E,17E)-docosa-4,6,8,10,12,17-hexaenoic acid (PubChem CID 153399699) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is (4E,6E,8E,10E,12E,17E)-docosa-4,6,8,10,12,17-hexaenoic acid.

Molecular Properties

Compound Name(4E,6E,8E,10E,12E,17E)-docosa-4,6,8,10,12,17-hexaenoic acid
PubChem CID153399699
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name(4E,6E,8E,10E,12E,17E)-docosa-4,6,8,10,12,17-hexaenoic acid
SMILESCCCC/C=C/CCC/C=C/C=C/C=C/C=C/C=C/CCC(=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/h5-6,10-19H,2-4,7-9,20-21H2,1H3,(H,23,24)/b6-5+,11-10+,13-12+,15-14+,17-16+,19-18+
InChIKeyHFMWIHGSBQIYMU-IWAGLTPUSA-N
XLogP6.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
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': 'polyene', 'substructure': 'N/A'}

Analyze (4E,6E,8E,10E,12E,17E)-docosa-4,6,8,10,12,17-hexaenoic acid with MolForge

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Related Compounds

docosa-4,8,10,12,16-pentaenoic acid
CID 91288840
(6E,8E,10E)-pentadeca-6,8,10-trienoic acid
CID 101132736
pentadeca-5,10-dienoic acid
CID 535083
docosa-4,8,10,13,16-pentaenoic acid
CID 91036975
(Z)-tetradec-4-enoic acid
CID 5312399
heptadec-4-enoic acid
CID 56621766
docos-4-enoic acid
CID 56621449
nonadec-4-enoic acid
CID 56637756
icosa-4,10,14-trienoic acid
CID 162425838
octadeca-6,9,12-trienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;bis(octadeca-9,11,13-trienoic acid)
CID 161443893
(4E,9Z,12E)-octadeca-4,9,12-trienoic acid
CID 125183201
bis(undec-4-enoic acid);zinc
CID 172555666

Frequently Asked Questions

What is the IUPAC name of (4E,6E,8E,10E,12E,17E)-docosa-4,6,8,10,12,17-hexaenoic acid?
The IUPAC name of (4E,6E,8E,10E,12E,17E)-docosa-4,6,8,10,12,17-hexaenoic acid (CID 153399699) is (4E,6E,8E,10E,12E,17E)-docosa-4,6,8,10,12,17-hexaenoic acid.
What is the SMILES notation for (4E,6E,8E,10E,12E,17E)-docosa-4,6,8,10,12,17-hexaenoic acid?
The canonical SMILES for (4E,6E,8E,10E,12E,17E)-docosa-4,6,8,10,12,17-hexaenoic acid is CCCC/C=C/CCC/C=C/C=C/C=C/C=C/C=C/CCC(=O)O.
What is the InChIKey of (4E,6E,8E,10E,12E,17E)-docosa-4,6,8,10,12,17-hexaenoic acid?
The InChIKey is HFMWIHGSBQIYMU-IWAGLTPUSA-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/h5-6,10-19H,2-4,7-9,20-21H2,1H3,(H,23,24)/b6-5+,11-10+,13-12+,15-14+,17-16+,19-18+.
What are the key properties of (4E,6E,8E,10E,12E,17E)-docosa-4,6,8,10,12,17-hexaenoic acid?
(4E,6E,8E,10E,12E,17E)-docosa-4,6,8,10,12,17-hexaenoic acid has a molecular weight of 328.50 g/mol, XLogP of 6.55, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E,8E,10E,12E,17E)-docosa-4,6,8,10,12,17-hexaenoic acid is sourced from PubChem (CID 153399699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).