(E,5S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxydodec-6-enoic acid

C18H36O4Si — CID 57326433

IUPAC(E,5S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxydodec-6-enoic acid
SMILESCCC[C@@H](O)C/C=C/[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H36O4Si/c1-7-10-15(19)11-8-12-16(13-9-14-17(20)21)22-23(5,6)18(2,3)4/h8,12,15-16,19H,7,9-11,13-14H2,1-6H3,(H,20,21)/b12-8+/t15-,16-/m1/s1
InChIKeyIGDROEDANIRCOE-SKYCBFMCSA-N
MW344.57 g/mol
LogP4.74
Rot. Bonds11

About (E,5S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxydodec-6-enoic acid

(E,5S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxydodec-6-enoic acid (PubChem CID 57326433) has the molecular formula C18H36O4Si and a molecular weight of 344.57 g/mol. Its IUPAC name is (E,5S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxydodec-6-enoic acid.

Molecular Properties

Compound Name(E,5S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxydodec-6-enoic acid
PubChem CID57326433
Molecular FormulaC18H36O4Si
Molecular Weight344.57 g/mol
Exact Mass344.24
IUPAC Name(E,5S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxydodec-6-enoic acid
SMILESCCC[C@@H](O)C/C=C/[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H36O4Si/c1-7-10-15(19)11-8-12-16(13-9-14-17(20)21)22-23(5,6)18(2,3)4/h8,12,15-16,19H,7,9-11,13-14H2,1-6H3,(H,20,21)/b12-8+/t15-,16-/m1/s1
InChIKeyIGDROEDANIRCOE-SKYCBFMCSA-N
XLogP4.74
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.57
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Leukotriene B4
CID 5280492
6-trans-leukotriene B4
CID 5283128
12-epi-LTB4
CID 5283130
6-trans-12-epi-LTB4
CID 5283129
(5S,6E,8Z,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid
CID 9949656
10,11-dihydro-leukotriene B4
CID 53481449
5,12-Dihydroxyicosa-6,8,10,14-tetraenoic acid
CID 169
5,12-Dihete
CID 5312972
5S,11R-DiHETE
CID 45104915
5S,12S-DiHETE
CID 9997164
(5S,6Z,8E,12S,14Z)-5,12-Dihydroxy-6,8,14-eicosatrienoic acid
CID 6439070
5,9-Dihydroxy-6-dodecenoic acid
CID 129684427

Frequently Asked Questions

What is the IUPAC name of (E,5S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxydodec-6-enoic acid?
The IUPAC name of (E,5S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxydodec-6-enoic acid (CID 57326433) is (E,5S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxydodec-6-enoic acid.
What is the SMILES notation for (E,5S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxydodec-6-enoic acid?
The canonical SMILES for (E,5S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxydodec-6-enoic acid is CCC[C@@H](O)C/C=C/[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,5S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxydodec-6-enoic acid?
The InChIKey is IGDROEDANIRCOE-SKYCBFMCSA-N. The full InChI is InChI=1S/C18H36O4Si/c1-7-10-15(19)11-8-12-16(13-9-14-17(20)21)22-23(5,6)18(2,3)4/h8,12,15-16,19H,7,9-11,13-14H2,1-6H3,(H,20,21)/b12-8+/t15-,16-/m1/s1.
What are the key properties of (E,5S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxydodec-6-enoic acid?
(E,5S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxydodec-6-enoic acid has a molecular weight of 344.57 g/mol, XLogP of 4.74, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxydodec-6-enoic acid is sourced from PubChem (CID 57326433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).