acetic acid;decanoyl (9Z,12Z)-octadeca-9,12-dienoate;hexadecanoic acid;(Z,12R)-12-hydroxyoctadec-9-enoic acid;8-methylnonanoic acid;octanoic acid

C82H156O14 — CID 173457225

IUPACacetic acid;decanoyl (9Z,12Z)-octadeca-9,12-dienoate;hexadecanoic acid;(Z,12R)-12-hydroxyoctadec-9-enoic acid;8-methylnonanoic acid;octanoic acid
SMILESCC(=O)O.CC(C)CCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(=O)CCCCCCCCC.CCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C28H50O3.C18H34O3.C16H32O2.C10H20O2.C8H16O2.C2H4O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-28(30)31-27(29)25-23-21-19-10-8-6-4-2;1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-9(2)7-5-3-4-6-8-10(11)12;1-2-3-4-5-6-7-8(9)10;1-2(3)4/h11-12,14-15H,3-10,13,16-26H2,1-2H3;9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);2-15H2,1H3,(H,17,18);9H,3-8H2,1-2H3,(H,11,12);2-7H2,1H3,(H,9,10);1H3,(H,3,4)/b12-11-,15-14-;12-9-;;;;/t;17-;;;;/m.1..../s1
InChIKeyZJMGUWSEGKJYJH-LTGBRBIRSA-N
MW1366.14 g/mol
LogP25.23
Rot. Bonds64

About acetic acid;decanoyl (9Z,12Z)-octadeca-9,12-dienoate;hexadecanoic acid;(Z,12R)-12-hydroxyoctadec-9-enoic acid;8-methylnonanoic acid;octanoic acid

acetic acid;decanoyl (9Z,12Z)-octadeca-9,12-dienoate;hexadecanoic acid;(Z,12R)-12-hydroxyoctadec-9-enoic acid;8-methylnonanoic acid;octanoic acid (PubChem CID 173457225) has the molecular formula C82H156O14 and a molecular weight of 1366.14 g/mol. Its IUPAC name is acetic acid;decanoyl (9Z,12Z)-octadeca-9,12-dienoate;hexadecanoic acid;(Z,12R)-12-hydroxyoctadec-9-enoic acid;8-methylnonanoic acid;octanoic acid.

Molecular Properties

Compound Nameacetic acid;decanoyl (9Z,12Z)-octadeca-9,12-dienoate;hexadecanoic acid;(Z,12R)-12-hydroxyoctadec-9-enoic acid;8-methylnonanoic acid;octanoic acid
PubChem CID173457225
Molecular FormulaC82H156O14
Molecular Weight1366.14 g/mol
Exact Mass1365.15
IUPAC Nameacetic acid;decanoyl (9Z,12Z)-octadeca-9,12-dienoate;hexadecanoic acid;(Z,12R)-12-hydroxyoctadec-9-enoic acid;8-methylnonanoic acid;octanoic acid
SMILESCC(=O)O.CC(C)CCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(=O)CCCCCCCCC.CCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C28H50O3.C18H34O3.C16H32O2.C10H20O2.C8H16O2.C2H4O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-28(30)31-27(29)25-23-21-19-10-8-6-4-2;1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-9(2)7-5-3-4-6-8-10(11)12;1-2-3-4-5-6-7-8(9)10;1-2(3)4/h11-12,14-15H,3-10,13,16-26H2,1-2H3;9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);2-15H2,1H3,(H,17,18);9H,3-8H2,1-2H3,(H,11,12);2-7H2,1H3,(H,9,10);1H3,(H,3,4)/b12-11-,15-14-;12-9-;;;;/t;17-;;;;/m.1..../s1
InChIKeyZJMGUWSEGKJYJH-LTGBRBIRSA-N
XLogP25.23
TPSA250.10 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds64
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001366.14
LogP ≤ 525.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze acetic acid;decanoyl (9Z,12Z)-octadeca-9,12-dienoate;hexadecanoic acid;(Z,12R)-12-hydroxyoctadec-9-enoic acid;8-methylnonanoic acid;octanoic acid with MolForge

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Related Compounds

15-hydroxynonacosa-17,20-dienoic acid
CID 169277174
16-hydroxytriaconta-18,21-dienoic acid
CID 169276960
17-hydroxytriaconta-19,22-dienoic acid
CID 169277268
11-hydroxynonacosa-13,16-dienoic acid
CID 169276815
10-hydroxytetracosa-12,15-dienoic acid
CID 169276974
10-hydroxytricosa-12,15-dienoic acid
CID 169277481
[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 168953151
[(Z,12R)-12-hydroxyoctadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 87086413
octadecanoyl (9Z,12Z)-32-methyltritriaconta-9,12-dienoate
CID 141045889
[(Z)-octadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 6432879
(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942
12-hydroxyicos-14-enoic acid
CID 169277255

Frequently Asked Questions

What is the IUPAC name of acetic acid;decanoyl (9Z,12Z)-octadeca-9,12-dienoate;hexadecanoic acid;(Z,12R)-12-hydroxyoctadec-9-enoic acid;8-methylnonanoic acid;octanoic acid?
The IUPAC name of acetic acid;decanoyl (9Z,12Z)-octadeca-9,12-dienoate;hexadecanoic acid;(Z,12R)-12-hydroxyoctadec-9-enoic acid;8-methylnonanoic acid;octanoic acid (CID 173457225) is acetic acid;decanoyl (9Z,12Z)-octadeca-9,12-dienoate;hexadecanoic acid;(Z,12R)-12-hydroxyoctadec-9-enoic acid;8-methylnonanoic acid;octanoic acid.
What is the SMILES notation for acetic acid;decanoyl (9Z,12Z)-octadeca-9,12-dienoate;hexadecanoic acid;(Z,12R)-12-hydroxyoctadec-9-enoic acid;8-methylnonanoic acid;octanoic acid?
The canonical SMILES for acetic acid;decanoyl (9Z,12Z)-octadeca-9,12-dienoate;hexadecanoic acid;(Z,12R)-12-hydroxyoctadec-9-enoic acid;8-methylnonanoic acid;octanoic acid is CC(=O)O.CC(C)CCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(=O)CCCCCCCCC.CCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O.
What is the InChIKey of acetic acid;decanoyl (9Z,12Z)-octadeca-9,12-dienoate;hexadecanoic acid;(Z,12R)-12-hydroxyoctadec-9-enoic acid;8-methylnonanoic acid;octanoic acid?
The InChIKey is ZJMGUWSEGKJYJH-LTGBRBIRSA-N. The full InChI is InChI=1S/C28H50O3.C18H34O3.C16H32O2.C10H20O2.C8H16O2.C2H4O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-28(30)31-27(29)25-23-21-19-10-8-6-4-2;1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-9(2)7-5-3-4-6-8-10(11)12;1-2-3-4-5-6-7-8(9)10;1-2(3)4/h11-12,14-15H,3-10,13,16-26H2,1-2H3;9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);2-15H2,1H3,(H,17,18);9H,3-8H2,1-2H3,(H,11,12);2-7H2,1H3,(H,9,10);1H3,(H,3,4)/b12-11-,15-14-;12-9-;;;;/t;17-;;;;/m.1..../s1.
What are the key properties of acetic acid;decanoyl (9Z,12Z)-octadeca-9,12-dienoate;hexadecanoic acid;(Z,12R)-12-hydroxyoctadec-9-enoic acid;8-methylnonanoic acid;octanoic acid?
acetic acid;decanoyl (9Z,12Z)-octadeca-9,12-dienoate;hexadecanoic acid;(Z,12R)-12-hydroxyoctadec-9-enoic acid;8-methylnonanoic acid;octanoic acid has a molecular weight of 1366.14 g/mol, XLogP of 25.23, 64 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;decanoyl (9Z,12Z)-octadeca-9,12-dienoate;hexadecanoic acid;(Z,12R)-12-hydroxyoctadec-9-enoic acid;8-methylnonanoic acid;octanoic acid is sourced from PubChem (CID 173457225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).