(6E,9R,10E,12E)-9-hydroxyoctadeca-6,10,12-trienoic acid

C18H30O3 — CID 163195148

IUPAC(6E,9R,10E,12E)-9-hydroxyoctadeca-6,10,12-trienoic acid
SMILESCCCCC/C=C/C=C/[C@H](O)C/C=C/CCCCC(=O)O
InChIInChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8-9,11-12,14,17,19H,2-5,7,10,13,15-16H2,1H3,(H,20,21)/b8-6+,12-9+,14-11+/t17-/m0/s1
InChIKeyJIYAONITMKZUHD-NPJHKJLMSA-N
MW294.44 g/mol
LogP4.63
Rot. Bonds13

About (6E,9R,10E,12E)-9-hydroxyoctadeca-6,10,12-trienoic acid

(6E,9R,10E,12E)-9-hydroxyoctadeca-6,10,12-trienoic acid (PubChem CID 163195148) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is (6E,9R,10E,12E)-9-hydroxyoctadeca-6,10,12-trienoic acid.

Molecular Properties

Compound Name(6E,9R,10E,12E)-9-hydroxyoctadeca-6,10,12-trienoic acid
PubChem CID163195148
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name(6E,9R,10E,12E)-9-hydroxyoctadeca-6,10,12-trienoic acid
SMILESCCCCC/C=C/C=C/[C@H](O)C/C=C/CCCCC(=O)O
InChIInChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8-9,11-12,14,17,19H,2-5,7,10,13,15-16H2,1H3,(H,20,21)/b8-6+,12-9+,14-11+/t17-/m0/s1
InChIKeyJIYAONITMKZUHD-NPJHKJLMSA-N
XLogP4.63
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (6E,9R,10E,12E)-9-hydroxyoctadeca-6,10,12-trienoic acid with MolForge

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Related Compounds

(5E,8E,12E,14E)-11-hydroxyicosa-5,8,12,14-tetraenoic acid
CID 5353268
(4Z,6E,10Z,12E,16Z)-8,14-dihydroxydocosa-4,6,10,12,16-pentaenoic acid
CID 11667680
(4Z,6E,10Z,12Z,16Z)-8,14-dihydroxydocosa-4,6,10,12,16-pentaenoic acid
CID 25020398
(9Z,11E,15Z)-13-hydroxyoctadeca-9,11,15-trienoic acid
CID 10469728
(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoic acid
CID 22041877
(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid;(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoic acid;(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid
CID 160932335
7-hydroxydocosa-4,8,10,13,16-pentaenoic acid
CID 73021200
(6E,8Z,10S)-10-hydroxypentadeca-6,8-dienoic acid
CID 124636388
(5Z,9E,11Z,13E)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid
CID 53480358
(8S,15S)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid
CID 6610237
(9R,10E)-9-hydroxyoctadeca-10,12-dienoic acid
CID 170924408
(15S)-15-hydroxyicosa-11,13-dienoic acid
CID 6610219

Frequently Asked Questions

What is the IUPAC name of (6E,9R,10E,12E)-9-hydroxyoctadeca-6,10,12-trienoic acid?
The IUPAC name of (6E,9R,10E,12E)-9-hydroxyoctadeca-6,10,12-trienoic acid (CID 163195148) is (6E,9R,10E,12E)-9-hydroxyoctadeca-6,10,12-trienoic acid.
What is the SMILES notation for (6E,9R,10E,12E)-9-hydroxyoctadeca-6,10,12-trienoic acid?
The canonical SMILES for (6E,9R,10E,12E)-9-hydroxyoctadeca-6,10,12-trienoic acid is CCCCC/C=C/C=C/[C@H](O)C/C=C/CCCCC(=O)O.
What is the InChIKey of (6E,9R,10E,12E)-9-hydroxyoctadeca-6,10,12-trienoic acid?
The InChIKey is JIYAONITMKZUHD-NPJHKJLMSA-N. The full InChI is InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8-9,11-12,14,17,19H,2-5,7,10,13,15-16H2,1H3,(H,20,21)/b8-6+,12-9+,14-11+/t17-/m0/s1.
What are the key properties of (6E,9R,10E,12E)-9-hydroxyoctadeca-6,10,12-trienoic acid?
(6E,9R,10E,12E)-9-hydroxyoctadeca-6,10,12-trienoic acid has a molecular weight of 294.44 g/mol, XLogP of 4.63, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,9R,10E,12E)-9-hydroxyoctadeca-6,10,12-trienoic acid is sourced from PubChem (CID 163195148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).