(Z,12R)-12-hydroxyoctadec-9-enoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;(Z)-octadec-9-enoic acid;(Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid

C90H162O12 — CID 158792734

IUPAC(Z,12R)-12-hydroxyoctadec-9-enoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;(Z)-octadec-9-enoic acid;(Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O.CCCCC[C@H]1O[C@H]1C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H32O3.C18H34O3.C18H34O2.C18H32O2.C18H30O2/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20;1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20);9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);9-10H,2-8,11-17H2,1H3,(H,19,20);6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b11-8-;12-9-;10-9-;7-6-,10-9-;4-3-,7-6-,10-9-/t16-,17+;17-;;;/m11.../s1
InChIKeyISMCWOQQIBFFID-HFYROANTSA-N
MW1436.27 g/mol
LogP27.83
Rot. Bonds71

About (Z,12R)-12-hydroxyoctadec-9-enoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;(Z)-octadec-9-enoic acid;(Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid

(Z,12R)-12-hydroxyoctadec-9-enoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;(Z)-octadec-9-enoic acid;(Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid (PubChem CID 158792734) has the molecular formula C90H162O12 and a molecular weight of 1436.27 g/mol. Its IUPAC name is (Z,12R)-12-hydroxyoctadec-9-enoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;(Z)-octadec-9-enoic acid;(Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid.

Molecular Properties

Compound Name(Z,12R)-12-hydroxyoctadec-9-enoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;(Z)-octadec-9-enoic acid;(Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid
PubChem CID158792734
Molecular FormulaC90H162O12
Molecular Weight1436.27 g/mol
Exact Mass1435.21
IUPAC Name(Z,12R)-12-hydroxyoctadec-9-enoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;(Z)-octadec-9-enoic acid;(Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O.CCCCC[C@H]1O[C@H]1C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H32O3.C18H34O3.C18H34O2.C18H32O2.C18H30O2/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20;1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20);9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);9-10H,2-8,11-17H2,1H3,(H,19,20);6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b11-8-;12-9-;10-9-;7-6-,10-9-;4-3-,7-6-,10-9-/t16-,17+;17-;;;/m11.../s1
InChIKeyISMCWOQQIBFFID-HFYROANTSA-N
XLogP27.83
TPSA219.26 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds71
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001436.27
LogP ≤ 527.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (Z,12R)-12-hydroxyoctadec-9-enoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;(Z)-octadec-9-enoic acid;(Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid with MolForge

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Related Compounds

4-[3-[(2Z,5Z,8Z)-pentadeca-2,5,8-trienyl]oxiran-2-yl]butanoic acid
CID 139362465
16-hydroxytriaconta-18,21-dienoic acid
CID 169276960
17-hydroxytriaconta-19,22-dienoic acid
CID 169277268
15-hydroxynonacosa-17,20-dienoic acid
CID 169277174
11-hydroxynonacosa-13,16-dienoic acid
CID 169276815
(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid
CID 5356421
10-hydroxytetracosa-12,15-dienoic acid
CID 169276974
10-hydroxytricosa-12,15-dienoic acid
CID 169277481
(7Z,10Z)-12-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]dodeca-7,10-dienoic acid
CID 171042983
7-[3-[(2E,5E,8E)-undeca-2,5,8-trienyl]oxiran-2-yl]heptanoic acid
CID 100914604
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222
(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942

Frequently Asked Questions

What is the IUPAC name of (Z,12R)-12-hydroxyoctadec-9-enoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;(Z)-octadec-9-enoic acid;(Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid?
The IUPAC name of (Z,12R)-12-hydroxyoctadec-9-enoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;(Z)-octadec-9-enoic acid;(Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid (CID 158792734) is (Z,12R)-12-hydroxyoctadec-9-enoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;(Z)-octadec-9-enoic acid;(Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid.
What is the SMILES notation for (Z,12R)-12-hydroxyoctadec-9-enoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;(Z)-octadec-9-enoic acid;(Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid?
The canonical SMILES for (Z,12R)-12-hydroxyoctadec-9-enoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;(Z)-octadec-9-enoic acid;(Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O.CCCCC[C@H]1O[C@H]1C/C=C\CCCCCCCC(=O)O.
What is the InChIKey of (Z,12R)-12-hydroxyoctadec-9-enoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;(Z)-octadec-9-enoic acid;(Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid?
The InChIKey is ISMCWOQQIBFFID-HFYROANTSA-N. The full InChI is InChI=1S/C18H32O3.C18H34O3.C18H34O2.C18H32O2.C18H30O2/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20;1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20);9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);9-10H,2-8,11-17H2,1H3,(H,19,20);6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b11-8-;12-9-;10-9-;7-6-,10-9-;4-3-,7-6-,10-9-/t16-,17+;17-;;;/m11.../s1.
What are the key properties of (Z,12R)-12-hydroxyoctadec-9-enoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;(Z)-octadec-9-enoic acid;(Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid?
(Z,12R)-12-hydroxyoctadec-9-enoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;(Z)-octadec-9-enoic acid;(Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid has a molecular weight of 1436.27 g/mol, XLogP of 27.83, 71 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,12R)-12-hydroxyoctadec-9-enoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;(Z)-octadec-9-enoic acid;(Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid is sourced from PubChem (CID 158792734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).