(E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoic acid

C14H28O3Si — CID 25023657

IUPAC(E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoic acid
SMILESCCCC[C@@H](/C=C/C(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H28O3Si/c1-7-8-9-12(10-11-13(15)16)17-18(5,6)14(2,3)4/h10-12H,7-9H2,1-6H3,(H,15,16)/b11-10+/t12-/m0/s1
InChIKeyJZNHAVLNHPOZOC-IIANPFDCSA-N
MW272.46 g/mol
LogP4.21
Rot. Bonds7

About (E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoic acid

(E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoic acid (PubChem CID 25023657) has the molecular formula C14H28O3Si and a molecular weight of 272.46 g/mol. Its IUPAC name is (E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoic acid
PubChem CID25023657
Molecular FormulaC14H28O3Si
Molecular Weight272.46 g/mol
Exact Mass272.18
IUPAC Name(E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoic acid
SMILESCCCC[C@@H](/C=C/C(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H28O3Si/c1-7-8-9-12(10-11-13(15)16)17-18(5,6)14(2,3)4/h10-12H,7-9H2,1-6H3,(H,15,16)/b11-10+/t12-/m0/s1
InChIKeyJZNHAVLNHPOZOC-IIANPFDCSA-N
XLogP4.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(13s,2e,4e,9e,11e)-13-t-Butyldimethylsilyloxy-2,4,9,11-tetradecatetraenoic acid
CID 129706294
(2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylocta-2,4-dienoic acid
CID 134965983
(E)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoic acid
CID 12723171
(R,E)-5-((tert-butyldimethylsilyl)oxy)hex-2-enoic acid
CID 10955805
(S,E)-5-((tert-butyldimethylsilyl)oxy)hex-2-enoic acid
CID 11149233
(Z)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enoic acid
CID 11379902
(2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoic acid
CID 11449346
(2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoic acid
CID 46849960
methyl (Z,5S)-5-[tert-butyl(dimethyl)silyl]oxyoct-2-enoate
CID 46944390
(2Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylhepta-2,6-dienoic acid
CID 101955136
(2E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,6-dienoic acid
CID 135030564
(2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylhepta-2,6-dienoic acid
CID 135040818

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoic acid?
The IUPAC name of (E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoic acid (CID 25023657) is (E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoic acid.
What is the SMILES notation for (E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoic acid?
The canonical SMILES for (E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoic acid is CCCC[C@@H](/C=C/C(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoic acid?
The InChIKey is JZNHAVLNHPOZOC-IIANPFDCSA-N. The full InChI is InChI=1S/C14H28O3Si/c1-7-8-9-12(10-11-13(15)16)17-18(5,6)14(2,3)4/h10-12H,7-9H2,1-6H3,(H,15,16)/b11-10+/t12-/m0/s1.
What are the key properties of (E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoic acid?
(E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoic acid has a molecular weight of 272.46 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoic acid is sourced from PubChem (CID 25023657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).