(9Z,11E,13S)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-9,11-dienoic acid

C20H38O3Si — CID 12988294

IUPAC(9Z,11E,13S)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-9,11-dienoic acid
SMILESC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O3Si/c1-18(23-24(5,6)20(2,3)4)16-14-12-10-8-7-9-11-13-15-17-19(21)22/h10,12,14,16,18H,7-9,11,13,15,17H2,1-6H3,(H,21,22)/b12-10-,16-14+/t18-/m0/s1
InChIKeyNKMMOOPYUSKRRV-MBOWCQTKSA-N
MW354.61 g/mol
LogP6.32
Rot. Bonds12

About (9Z,11E,13S)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-9,11-dienoic acid

(9Z,11E,13S)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-9,11-dienoic acid (PubChem CID 12988294) has the molecular formula C20H38O3Si and a molecular weight of 354.61 g/mol. Its IUPAC name is (9Z,11E,13S)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-9,11-dienoic acid.

Molecular Properties

Compound Name(9Z,11E,13S)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-9,11-dienoic acid
PubChem CID12988294
Molecular FormulaC20H38O3Si
Molecular Weight354.61 g/mol
Exact Mass354.26
IUPAC Name(9Z,11E,13S)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-9,11-dienoic acid
SMILESC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O3Si/c1-18(23-24(5,6)20(2,3)4)16-14-12-10-8-7-9-11-13-15-17-19(21)22/h10,12,14,16,18H,7-9,11,13,15,17H2,1-6H3,(H,21,22)/b12-10-,16-14+/t18-/m0/s1
InChIKeyNKMMOOPYUSKRRV-MBOWCQTKSA-N
XLogP6.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.61
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (9Z,11E,13S)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-9,11-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9(S)-Hode
CID 5312830
(9Z,11E,13S)-13-Hydroxyoctadeca-9,11-Dienoic Acid
CID 6443013
13(S)-Hpode
CID 5280720
9-hydroxy-10E,12Z-octadecadienoic acid
CID 5282944
13-Hode
CID 5282947
9-Hydroxy-10,12,15-octadecatrienoic acid
CID 6439873
9R-Hode
CID 16061059
E,E-13-HpODE
CID 5353275
Beta-dimorphecolic acid, (+-)-
CID 5282945
13R-Hode
CID 13723970
(9S,10E,12Z,15Z)-9-Hydroperoxy-10,12,15-octadecatrienoic acid
CID 6450029
Linoleic acid 9-hydroperoxide, (A+-)-
CID 6439847

Frequently Asked Questions

What is the IUPAC name of (9Z,11E,13S)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-9,11-dienoic acid?
The IUPAC name of (9Z,11E,13S)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-9,11-dienoic acid (CID 12988294) is (9Z,11E,13S)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-9,11-dienoic acid.
What is the SMILES notation for (9Z,11E,13S)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-9,11-dienoic acid?
The canonical SMILES for (9Z,11E,13S)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-9,11-dienoic acid is C[C@@H](/C=C/C=C\CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (9Z,11E,13S)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-9,11-dienoic acid?
The InChIKey is NKMMOOPYUSKRRV-MBOWCQTKSA-N. The full InChI is InChI=1S/C20H38O3Si/c1-18(23-24(5,6)20(2,3)4)16-14-12-10-8-7-9-11-13-15-17-19(21)22/h10,12,14,16,18H,7-9,11,13,15,17H2,1-6H3,(H,21,22)/b12-10-,16-14+/t18-/m0/s1.
What are the key properties of (9Z,11E,13S)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-9,11-dienoic acid?
(9Z,11E,13S)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-9,11-dienoic acid has a molecular weight of 354.61 g/mol, XLogP of 6.32, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,11E,13S)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-9,11-dienoic acid is sourced from PubChem (CID 12988294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).