[(4S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-1-en-5-yn-4-yl] but-2-ynoate

C18H28O3Si — CID 134834140

IUPAC[(4S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-1-en-5-yn-4-yl] but-2-ynoate
SMILESC=C(C)C[C@@H](C#CCO[Si](C)(C)C(C)(C)C)OC(=O)C#CC
InChIInChI=1S/C18H28O3Si/c1-9-11-17(19)21-16(14-15(2)3)12-10-13-20-22(7,8)18(4,5)6/h16H,2,13-14H2,1,3-8H3/t16-/m1/s1
InChIKeyBVBGUAYWBWRXEM-MRXNPFEDSA-N
MW320.51 g/mol
LogP3.91
Rot. Bonds5

About [(4S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-1-en-5-yn-4-yl] but-2-ynoate

[(4S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-1-en-5-yn-4-yl] but-2-ynoate (PubChem CID 134834140) has the molecular formula C18H28O3Si and a molecular weight of 320.51 g/mol. Its IUPAC name is [(4S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-1-en-5-yn-4-yl] but-2-ynoate.

Molecular Properties

Compound Name[(4S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-1-en-5-yn-4-yl] but-2-ynoate
PubChem CID134834140
Molecular FormulaC18H28O3Si
Molecular Weight320.51 g/mol
Exact Mass320.18
IUPAC Name[(4S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-1-en-5-yn-4-yl] but-2-ynoate
SMILESC=C(C)C[C@@H](C#CCO[Si](C)(C)C(C)(C)C)OC(=O)C#CC
InChIInChI=1S/C18H28O3Si/c1-9-11-17(19)21-16(14-15(2)3)12-10-13-20-22(7,8)18(4,5)6/h16H,2,13-14H2,1,3-8H3/t16-/m1/s1
InChIKeyBVBGUAYWBWRXEM-MRXNPFEDSA-N
XLogP3.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.51
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-1-en-5-yn-4-yl] but-2-ynoate?
The IUPAC name of [(4S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-1-en-5-yn-4-yl] but-2-ynoate (CID 134834140) is [(4S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-1-en-5-yn-4-yl] but-2-ynoate.
What is the SMILES notation for [(4S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-1-en-5-yn-4-yl] but-2-ynoate?
The canonical SMILES for [(4S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-1-en-5-yn-4-yl] but-2-ynoate is C=C(C)C[C@@H](C#CCO[Si](C)(C)C(C)(C)C)OC(=O)C#CC.
What is the InChIKey of [(4S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-1-en-5-yn-4-yl] but-2-ynoate?
The InChIKey is BVBGUAYWBWRXEM-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H28O3Si/c1-9-11-17(19)21-16(14-15(2)3)12-10-13-20-22(7,8)18(4,5)6/h16H,2,13-14H2,1,3-8H3/t16-/m1/s1.
What are the key properties of [(4S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-1-en-5-yn-4-yl] but-2-ynoate?
[(4S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-1-en-5-yn-4-yl] but-2-ynoate has a molecular weight of 320.51 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-1-en-5-yn-4-yl] but-2-ynoate is sourced from PubChem (CID 134834140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).