(E,7R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-9-hydroxydodec-5-enoic acid

C18H36O4Si — CID 46928806

IUPAC(E,7R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-9-hydroxydodec-5-enoic acid
SMILESCCC[C@@H](O)C[C@H](/C=C/CCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H36O4Si/c1-7-11-15(19)14-16(12-9-8-10-13-17(20)21)22-23(5,6)18(2,3)4/h9,12,15-16,19H,7-8,10-11,13-14H2,1-6H3,(H,20,21)/b12-9+/t15-,16+/m1/s1
InChIKeyGISHTJVLASILTD-NKRQLWMJSA-N
MW344.57 g/mol
LogP4.74
Rot. Bonds11

About (E,7R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-9-hydroxydodec-5-enoic acid

(E,7R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-9-hydroxydodec-5-enoic acid (PubChem CID 46928806) has the molecular formula C18H36O4Si and a molecular weight of 344.57 g/mol. Its IUPAC name is (E,7R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-9-hydroxydodec-5-enoic acid.

Molecular Properties

Compound Name(E,7R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-9-hydroxydodec-5-enoic acid
PubChem CID46928806
Molecular FormulaC18H36O4Si
Molecular Weight344.57 g/mol
Exact Mass344.24
IUPAC Name(E,7R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-9-hydroxydodec-5-enoic acid
SMILESCCC[C@@H](O)C[C@H](/C=C/CCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H36O4Si/c1-7-11-15(19)14-16(12-9-8-10-13-17(20)21)22-23(5,6)18(2,3)4/h9,12,15-16,19H,7-8,10-11,13-14H2,1-6H3,(H,20,21)/b12-9+/t15-,16+/m1/s1
InChIKeyGISHTJVLASILTD-NKRQLWMJSA-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': '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

methyl (Z)-7-[(1R,2S,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoate
CID 10961605
(13s,9e,11e)-13-t-Butyldimethylsilyloxy-9,11-tetradecadienoic acid
CID 129706221
methyl (Z)-7-[(1S,4S,5S)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxycyclopent-2-en-1-yl]hept-5-enoate
CID 11762374
(13s,9z,11e)-13-t-Butyldimethylsilyloxy-9,11-tetradecadienoic acid
CID 12988294
methyl (E,7R)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxynon-2-enoate
CID 24949356
methyl (E,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxydec-3-enoate
CID 46180430
(E,3R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-10-methylundec-4-enoic acid
CID 46192662
(E,5S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxydodec-6-enoic acid
CID 57326433
ethyl (4E,6E,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydodeca-4,6-dienoate
CID 57327644
ethyl (3S,4E,6E,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydodeca-4,6-dienoate
CID 57327646
methyl (E,7S,8R,9R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxydodec-5-enoate
CID 101166397
9,16-Trimethylsiloxy-15-methoxy-10-octadecadienoic acid
CID 129706714

Frequently Asked Questions

What is the IUPAC name of (E,7R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-9-hydroxydodec-5-enoic acid?
The IUPAC name of (E,7R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-9-hydroxydodec-5-enoic acid (CID 46928806) is (E,7R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-9-hydroxydodec-5-enoic acid.
What is the SMILES notation for (E,7R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-9-hydroxydodec-5-enoic acid?
The canonical SMILES for (E,7R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-9-hydroxydodec-5-enoic acid is CCC[C@@H](O)C[C@H](/C=C/CCCC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,7R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-9-hydroxydodec-5-enoic acid?
The InChIKey is GISHTJVLASILTD-NKRQLWMJSA-N. The full InChI is InChI=1S/C18H36O4Si/c1-7-11-15(19)14-16(12-9-8-10-13-17(20)21)22-23(5,6)18(2,3)4/h9,12,15-16,19H,7-8,10-11,13-14H2,1-6H3,(H,20,21)/b12-9+/t15-,16+/m1/s1.
What are the key properties of (E,7R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-9-hydroxydodec-5-enoic acid?
(E,7R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-9-hydroxydodec-5-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,7R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-9-hydroxydodec-5-enoic acid is sourced from PubChem (CID 46928806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).