9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxynon-5-ynoic acid

C15H28O5Si — CID 101495894

IUPAC9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxynon-5-ynoic acid
SMILESCC(C)(C)[Si](C)(C)OCCCC#CC(O)C(O)CC(=O)O
InChIInChI=1S/C15H28O5Si/c1-15(2,3)21(4,5)20-10-8-6-7-9-12(16)13(17)11-14(18)19/h12-13,16-17H,6,8,10-11H2,1-5H3,(H,18,19)
InChIKeyBIVSLQPZGMINQP-UHFFFAOYSA-N
MW316.47 g/mol
LogP1.99
Rot. Bonds7

About 9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxynon-5-ynoic acid

9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxynon-5-ynoic acid (PubChem CID 101495894) has the molecular formula C15H28O5Si and a molecular weight of 316.47 g/mol. Its IUPAC name is 9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxynon-5-ynoic acid.

Molecular Properties

Compound Name9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxynon-5-ynoic acid
PubChem CID101495894
Molecular FormulaC15H28O5Si
Molecular Weight316.47 g/mol
Exact Mass316.17
IUPAC Name9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxynon-5-ynoic acid
SMILESCC(C)(C)[Si](C)(C)OCCCC#CC(O)C(O)CC(=O)O
InChIInChI=1S/C15H28O5Si/c1-15(2,3)21(4,5)20-10-8-6-7-9-12(16)13(17)11-14(18)19/h12-13,16-17H,6,8,10-11H2,1-5H3,(H,18,19)
InChIKeyBIVSLQPZGMINQP-UHFFFAOYSA-N
XLogP1.99
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 51.99
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxynon-5-ynoic acid?
The IUPAC name of 9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxynon-5-ynoic acid (CID 101495894) is 9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxynon-5-ynoic acid.
What is the SMILES notation for 9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxynon-5-ynoic acid?
The canonical SMILES for 9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxynon-5-ynoic acid is CC(C)(C)[Si](C)(C)OCCCC#CC(O)C(O)CC(=O)O.
What is the InChIKey of 9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxynon-5-ynoic acid?
The InChIKey is BIVSLQPZGMINQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O5Si/c1-15(2,3)21(4,5)20-10-8-6-7-9-12(16)13(17)11-14(18)19/h12-13,16-17H,6,8,10-11H2,1-5H3,(H,18,19).
What are the key properties of 9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxynon-5-ynoic acid?
9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxynon-5-ynoic acid has a molecular weight of 316.47 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxynon-5-ynoic acid is sourced from PubChem (CID 101495894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).