(3S,4R)-2-methyl-4-(2-trimethylsilylethynyl)undecan-3-ol

C17H34OSi — CID 102080041

IUPAC(3S,4R)-2-methyl-4-(2-trimethylsilylethynyl)undecan-3-ol
SMILESCCCCCCC[C@H](C#C[Si](C)(C)C)[C@@H](O)C(C)C
InChIInChI=1S/C17H34OSi/c1-7-8-9-10-11-12-16(17(18)15(2)3)13-14-19(4,5)6/h15-18H,7-12H2,1-6H3/t16-,17+/m1/s1
InChIKeyWCDASULFPJALPC-SJORKVTESA-N
MW282.54 g/mol
LogP4.86
Rot. Bonds8

About (3S,4R)-2-methyl-4-(2-trimethylsilylethynyl)undecan-3-ol

(3S,4R)-2-methyl-4-(2-trimethylsilylethynyl)undecan-3-ol (PubChem CID 102080041) has the molecular formula C17H34OSi and a molecular weight of 282.54 g/mol. Its IUPAC name is (3S,4R)-2-methyl-4-(2-trimethylsilylethynyl)undecan-3-ol.

Molecular Properties

Compound Name(3S,4R)-2-methyl-4-(2-trimethylsilylethynyl)undecan-3-ol
PubChem CID102080041
Molecular FormulaC17H34OSi
Molecular Weight282.54 g/mol
Exact Mass282.24
IUPAC Name(3S,4R)-2-methyl-4-(2-trimethylsilylethynyl)undecan-3-ol
SMILESCCCCCCC[C@H](C#C[Si](C)(C)C)[C@@H](O)C(C)C
InChIInChI=1S/C17H34OSi/c1-7-8-9-10-11-12-16(17(18)15(2)3)13-14-19(4,5)6/h15-18H,7-12H2,1-6H3/t16-,17+/m1/s1
InChIKeyWCDASULFPJALPC-SJORKVTESA-N
XLogP4.86
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.54
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2-methyl-4-(2-trimethylsilylethynyl)undecan-3-ol?
The IUPAC name of (3S,4R)-2-methyl-4-(2-trimethylsilylethynyl)undecan-3-ol (CID 102080041) is (3S,4R)-2-methyl-4-(2-trimethylsilylethynyl)undecan-3-ol.
What is the SMILES notation for (3S,4R)-2-methyl-4-(2-trimethylsilylethynyl)undecan-3-ol?
The canonical SMILES for (3S,4R)-2-methyl-4-(2-trimethylsilylethynyl)undecan-3-ol is CCCCCCC[C@H](C#C[Si](C)(C)C)[C@@H](O)C(C)C.
What is the InChIKey of (3S,4R)-2-methyl-4-(2-trimethylsilylethynyl)undecan-3-ol?
The InChIKey is WCDASULFPJALPC-SJORKVTESA-N. The full InChI is InChI=1S/C17H34OSi/c1-7-8-9-10-11-12-16(17(18)15(2)3)13-14-19(4,5)6/h15-18H,7-12H2,1-6H3/t16-,17+/m1/s1.
What are the key properties of (3S,4R)-2-methyl-4-(2-trimethylsilylethynyl)undecan-3-ol?
(3S,4R)-2-methyl-4-(2-trimethylsilylethynyl)undecan-3-ol has a molecular weight of 282.54 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2-methyl-4-(2-trimethylsilylethynyl)undecan-3-ol is sourced from PubChem (CID 102080041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).