(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxytridec-2-en-6-yn-5-ol

C19H36O2Si — CID 10041961

IUPAC(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxytridec-2-en-6-yn-5-ol
SMILESC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C#CCCCCCC
InChIInChI=1S/C19H36O2Si/c1-8-10-11-12-13-14-16-17(20)18(15-9-2)21-22(6,7)19(3,4)5/h9,15,17-18,20H,8,10-13H2,1-7H3/b15-9+/t17-,18-/m0/s1
InChIKeyDGKOGQKTPDOWLF-JGOZWYLPSA-N
MW324.58 g/mol
LogP5.29
Rot. Bonds8

About (E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxytridec-2-en-6-yn-5-ol

(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxytridec-2-en-6-yn-5-ol (PubChem CID 10041961) has the molecular formula C19H36O2Si and a molecular weight of 324.58 g/mol. Its IUPAC name is (E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxytridec-2-en-6-yn-5-ol.

Molecular Properties

Compound Name(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxytridec-2-en-6-yn-5-ol
PubChem CID10041961
Molecular FormulaC19H36O2Si
Molecular Weight324.58 g/mol
Exact Mass324.25
IUPAC Name(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxytridec-2-en-6-yn-5-ol
SMILESC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C#CCCCCCC
InChIInChI=1S/C19H36O2Si/c1-8-10-11-12-13-14-16-17(20)18(15-9-2)21-22(6,7)19(3,4)5/h9,15,17-18,20H,8,10-13H2,1-7H3/b15-9+/t17-,18-/m0/s1
InChIKeyDGKOGQKTPDOWLF-JGOZWYLPSA-N
XLogP5.29
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.58
LogP ≤ 55.29
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxytridec-2-en-6-yn-5-ol?
The IUPAC name of (E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxytridec-2-en-6-yn-5-ol (CID 10041961) is (E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxytridec-2-en-6-yn-5-ol.
What is the SMILES notation for (E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxytridec-2-en-6-yn-5-ol?
The canonical SMILES for (E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxytridec-2-en-6-yn-5-ol is C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C#CCCCCCC.
What is the InChIKey of (E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxytridec-2-en-6-yn-5-ol?
The InChIKey is DGKOGQKTPDOWLF-JGOZWYLPSA-N. The full InChI is InChI=1S/C19H36O2Si/c1-8-10-11-12-13-14-16-17(20)18(15-9-2)21-22(6,7)19(3,4)5/h9,15,17-18,20H,8,10-13H2,1-7H3/b15-9+/t17-,18-/m0/s1.
What are the key properties of (E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxytridec-2-en-6-yn-5-ol?
(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxytridec-2-en-6-yn-5-ol has a molecular weight of 324.58 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxytridec-2-en-6-yn-5-ol is sourced from PubChem (CID 10041961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).