(E,9R,12R,13R)-9-[tert-butyl(dimethyl)silyl]oxy-12,13-dihydroxyoctadec-10-enoic acid

C24H48O5Si — CID 134839438

IUPAC(E,9R,12R,13R)-9-[tert-butyl(dimethyl)silyl]oxy-12,13-dihydroxyoctadec-10-enoic acid
SMILESCCCCC[C@@H](O)[C@H](O)/C=C/[C@@H](CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H48O5Si/c1-7-8-12-16-21(25)22(26)19-18-20(29-30(5,6)24(2,3)4)15-13-10-9-11-14-17-23(27)28/h18-22,25-26H,7-17H2,1-6H3,(H,27,28)/b19-18+/t20-,21-,22-/m1/s1
InChIKeyHZTQBSJYOWGAIP-SOQYCCDQSA-N
MW444.73 g/mol
LogP6.05
Rot. Bonds17

About (E,9R,12R,13R)-9-[tert-butyl(dimethyl)silyl]oxy-12,13-dihydroxyoctadec-10-enoic acid

(E,9R,12R,13R)-9-[tert-butyl(dimethyl)silyl]oxy-12,13-dihydroxyoctadec-10-enoic acid (PubChem CID 134839438) has the molecular formula C24H48O5Si and a molecular weight of 444.73 g/mol. Its IUPAC name is (E,9R,12R,13R)-9-[tert-butyl(dimethyl)silyl]oxy-12,13-dihydroxyoctadec-10-enoic acid.

Molecular Properties

Compound Name(E,9R,12R,13R)-9-[tert-butyl(dimethyl)silyl]oxy-12,13-dihydroxyoctadec-10-enoic acid
PubChem CID134839438
Molecular FormulaC24H48O5Si
Molecular Weight444.73 g/mol
Exact Mass444.33
IUPAC Name(E,9R,12R,13R)-9-[tert-butyl(dimethyl)silyl]oxy-12,13-dihydroxyoctadec-10-enoic acid
SMILESCCCCC[C@@H](O)[C@H](O)/C=C/[C@@H](CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H48O5Si/c1-7-8-12-16-21(25)22(26)19-18-20(29-30(5,6)24(2,3)4)15-13-10-9-11-14-17-23(27)28/h18-22,25-26H,7-17H2,1-6H3,(H,27,28)/b19-18+/t20-,21-,22-/m1/s1
InChIKeyHZTQBSJYOWGAIP-SOQYCCDQSA-N
XLogP6.05
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.73
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9,10,13-Trihydroxy-(E)-11-octadecenoic acid
CID 5282965
9,12,13-Trihydroxy-10E-octadecenoic acid
CID 5282966
Pinellic acid
CID 9858729
9,10-DiHOME(12)
CID 5282958
9,10-DiHOME
CID 9966640
12,13-DiHOME
CID 10236635
11,14,15-Theta
CID 11954059
alpha-9,10-DiHODE
CID 16061066
alpha-12,13-DiHODE
CID 16061067
alpha-15,16-DiHODE
CID 16061068
Corchorifatty acid F
CID 44559173
(9S,10R,11E,13S)-9,10,13-trihydroxyoctadec-11-enoic acid
CID 14968868

Frequently Asked Questions

What is the IUPAC name of (E,9R,12R,13R)-9-[tert-butyl(dimethyl)silyl]oxy-12,13-dihydroxyoctadec-10-enoic acid?
The IUPAC name of (E,9R,12R,13R)-9-[tert-butyl(dimethyl)silyl]oxy-12,13-dihydroxyoctadec-10-enoic acid (CID 134839438) is (E,9R,12R,13R)-9-[tert-butyl(dimethyl)silyl]oxy-12,13-dihydroxyoctadec-10-enoic acid.
What is the SMILES notation for (E,9R,12R,13R)-9-[tert-butyl(dimethyl)silyl]oxy-12,13-dihydroxyoctadec-10-enoic acid?
The canonical SMILES for (E,9R,12R,13R)-9-[tert-butyl(dimethyl)silyl]oxy-12,13-dihydroxyoctadec-10-enoic acid is CCCCC[C@@H](O)[C@H](O)/C=C/[C@@H](CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,9R,12R,13R)-9-[tert-butyl(dimethyl)silyl]oxy-12,13-dihydroxyoctadec-10-enoic acid?
The InChIKey is HZTQBSJYOWGAIP-SOQYCCDQSA-N. The full InChI is InChI=1S/C24H48O5Si/c1-7-8-12-16-21(25)22(26)19-18-20(29-30(5,6)24(2,3)4)15-13-10-9-11-14-17-23(27)28/h18-22,25-26H,7-17H2,1-6H3,(H,27,28)/b19-18+/t20-,21-,22-/m1/s1.
What are the key properties of (E,9R,12R,13R)-9-[tert-butyl(dimethyl)silyl]oxy-12,13-dihydroxyoctadec-10-enoic acid?
(E,9R,12R,13R)-9-[tert-butyl(dimethyl)silyl]oxy-12,13-dihydroxyoctadec-10-enoic acid has a molecular weight of 444.73 g/mol, XLogP of 6.05, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,9R,12R,13R)-9-[tert-butyl(dimethyl)silyl]oxy-12,13-dihydroxyoctadec-10-enoic acid is sourced from PubChem (CID 134839438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).