(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloct-7-ynoic acid

C15H28O3Si — CID 135039835

IUPAC(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloct-7-ynoic acid
SMILESC#CCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)O
InChIInChI=1S/C15H28O3Si/c1-8-9-10-11-13(12(2)14(16)17)18-19(6,7)15(3,4)5/h1,12-13H,9-11H2,2-7H3,(H,16,17)/t12-,13+/m0/s1
InChIKeyBAKGNLUPFXKWIN-QWHCGFSZSA-N
MW284.47 g/mol
LogP3.90
Rot. Bonds7

About (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloct-7-ynoic acid

(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloct-7-ynoic acid (PubChem CID 135039835) has the molecular formula C15H28O3Si and a molecular weight of 284.47 g/mol. Its IUPAC name is (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloct-7-ynoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloct-7-ynoic acid
PubChem CID135039835
Molecular FormulaC15H28O3Si
Molecular Weight284.47 g/mol
Exact Mass284.18
IUPAC Name(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloct-7-ynoic acid
SMILESC#CCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)O
InChIInChI=1S/C15H28O3Si/c1-8-9-10-11-13(12(2)14(16)17)18-19(6,7)15(3,4)5/h1,12-13H,9-11H2,2-7H3,(H,16,17)/t12-,13+/m0/s1
InChIKeyBAKGNLUPFXKWIN-QWHCGFSZSA-N
XLogP3.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 53.90
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoic acid
CID 100971723
tert-butyl-[(2R)-hept-6-yn-2-yl]oxy-dimethylsilane
CID 25098862
(4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-yn-1-ol
CID 10595476
(2S,3R)-3-hydroxy-2-methyloct-7-ynoic acid
CID 11789635
(2R,3S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-2-methylnonanoic acid
CID 134871223
prop-2-enyl (2S,3R)-8-bromo-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloct-7-ynoate
CID 66560282
(2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]hex-5-ynoic acid
CID 140540638
(5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6-methylheptanoic acid
CID 15469389
(2R)-2-[tert-butyl(dimethyl)silyl]oxyhex-5-yn-1-ol
CID 121013901
methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoate
CID 101115916
(2R)-2-[tert-butyl(dimethyl)silyl]oxypropanoic acid
CID 14358757
(2R,3S,6S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-2-methylnonanoic acid
CID 11843470

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloct-7-ynoic acid?
The IUPAC name of (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloct-7-ynoic acid (CID 135039835) is (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloct-7-ynoic acid.
What is the SMILES notation for (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloct-7-ynoic acid?
The canonical SMILES for (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloct-7-ynoic acid is C#CCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)O.
What is the InChIKey of (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloct-7-ynoic acid?
The InChIKey is BAKGNLUPFXKWIN-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H28O3Si/c1-8-9-10-11-13(12(2)14(16)17)18-19(6,7)15(3,4)5/h1,12-13H,9-11H2,2-7H3,(H,16,17)/t12-,13+/m0/s1.
What are the key properties of (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloct-7-ynoic acid?
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloct-7-ynoic acid has a molecular weight of 284.47 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloct-7-ynoic acid is sourced from PubChem (CID 135039835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).