(4Z,7S,8E,10Z,12Z,15Z,18Z)-7-hydroxyhenicosa-4,8,10,12,15,18-hexaenoic acid

C21H30O3 — CID 89037704

IUPAC(4Z,7S,8E,10Z,12Z,15Z,18Z)-7-hydroxyhenicosa-4,8,10,12,15,18-hexaenoic acid
SMILESCC/C=C\C/C=C\C/C=C\C=C/C=C/[C@@H](O)C/C=C\CCC(=O)O
InChIInChI=1S/C21H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20(22)18-15-13-16-19-21(23)24/h3-4,6-7,9-15,17,20,22H,2,5,8,16,18-19H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,12-11-,15-13-,17-14+/t20-/m1/s1
InChIKeyBATOZAOEPUYVTB-OKTGNCHASA-N
MW330.47 g/mol
LogP5.13
Rot. Bonds13

About (4Z,7S,8E,10Z,12Z,15Z,18Z)-7-hydroxyhenicosa-4,8,10,12,15,18-hexaenoic acid

(4Z,7S,8E,10Z,12Z,15Z,18Z)-7-hydroxyhenicosa-4,8,10,12,15,18-hexaenoic acid (PubChem CID 89037704) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (4Z,7S,8E,10Z,12Z,15Z,18Z)-7-hydroxyhenicosa-4,8,10,12,15,18-hexaenoic acid.

Molecular Properties

Compound Name(4Z,7S,8E,10Z,12Z,15Z,18Z)-7-hydroxyhenicosa-4,8,10,12,15,18-hexaenoic acid
PubChem CID89037704
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(4Z,7S,8E,10Z,12Z,15Z,18Z)-7-hydroxyhenicosa-4,8,10,12,15,18-hexaenoic acid
SMILESCC/C=C\C/C=C\C/C=C\C=C/C=C/[C@@H](O)C/C=C\CCC(=O)O
InChIInChI=1S/C21H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20(22)18-15-13-16-19-21(23)24/h3-4,6-7,9-15,17,20,22H,2,5,8,16,18-19H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,12-11-,15-13-,17-14+/t20-/m1/s1
InChIKeyBATOZAOEPUYVTB-OKTGNCHASA-N
XLogP5.13
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4Z,7S,8E,10Z,12Z,15Z,18Z)-7-hydroxyhenicosa-4,8,10,12,15,18-hexaenoic acid with MolForge

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Related Compounds

(4E,7E,10E,13E,15E,19E)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoic acid
CID 20839260
(4Z,7Z,10Z,12E,14R,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoic acid
CID 52921999
(7R,14S)-7,14-dihydroxydocosa-4,8,10,12,16,19-hexaenoic acid
CID 123964857
(10R,17R)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoic acid
CID 123907385
(4Z,7S,10Z,12E,14S,16Z,19Z)-7,14-dihydroxydocosa-4,8,10,12,16,19-hexaenoic acid
CID 173048794
(4E,7E,10E,13E,17E,19E)-16-hydroxydocosa-4,7,10,13,17,19-hexaenoic acid
CID 171376368
11-hydroxyicosa-5,8,12,14,17-pentaenoic acid
CID 53394253
(5E,8E,11E,13E,15S,17E)-15-hydroxyicosa-5,8,11,13,17-pentaenoic acid
CID 71771411
(4Z,7Z,10Z,13R,14E,16Z,18E,20R)-13,20-dihydroxydocosa-4,7,10,14,16,18-hexaenoic acid
CID 87059786
(10R)-10-hydroxydocosa-7,11,13,16,19-pentaenoic acid
CID 71446611
(8Z,11Z,13E,15S,17Z)-15-hydroxyicosa-8,11,13,17-tetraenoic acid
CID 118042403
(17S)-16,17-dihydroxydocosa-4,7,10,12,14,19-hexaenoic acid
CID 123794420

Frequently Asked Questions

What is the IUPAC name of (4Z,7S,8E,10Z,12Z,15Z,18Z)-7-hydroxyhenicosa-4,8,10,12,15,18-hexaenoic acid?
The IUPAC name of (4Z,7S,8E,10Z,12Z,15Z,18Z)-7-hydroxyhenicosa-4,8,10,12,15,18-hexaenoic acid (CID 89037704) is (4Z,7S,8E,10Z,12Z,15Z,18Z)-7-hydroxyhenicosa-4,8,10,12,15,18-hexaenoic acid.
What is the SMILES notation for (4Z,7S,8E,10Z,12Z,15Z,18Z)-7-hydroxyhenicosa-4,8,10,12,15,18-hexaenoic acid?
The canonical SMILES for (4Z,7S,8E,10Z,12Z,15Z,18Z)-7-hydroxyhenicosa-4,8,10,12,15,18-hexaenoic acid is CC/C=C\C/C=C\C/C=C\C=C/C=C/[C@@H](O)C/C=C\CCC(=O)O.
What is the InChIKey of (4Z,7S,8E,10Z,12Z,15Z,18Z)-7-hydroxyhenicosa-4,8,10,12,15,18-hexaenoic acid?
The InChIKey is BATOZAOEPUYVTB-OKTGNCHASA-N. The full InChI is InChI=1S/C21H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20(22)18-15-13-16-19-21(23)24/h3-4,6-7,9-15,17,20,22H,2,5,8,16,18-19H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,12-11-,15-13-,17-14+/t20-/m1/s1.
What are the key properties of (4Z,7S,8E,10Z,12Z,15Z,18Z)-7-hydroxyhenicosa-4,8,10,12,15,18-hexaenoic acid?
(4Z,7S,8E,10Z,12Z,15Z,18Z)-7-hydroxyhenicosa-4,8,10,12,15,18-hexaenoic acid has a molecular weight of 330.47 g/mol, XLogP of 5.13, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7S,8E,10Z,12Z,15Z,18Z)-7-hydroxyhenicosa-4,8,10,12,15,18-hexaenoic acid is sourced from PubChem (CID 89037704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).