tert-butyl (E,3R)-3-methoxy-7-tri(propan-2-yl)silylhept-4-en-6-ynoate

C21H38O3Si — CID 163238487

IUPACtert-butyl (E,3R)-3-methoxy-7-tri(propan-2-yl)silylhept-4-en-6-ynoate
SMILESCO[C@@H](/C=C/C#C[Si](C(C)C)(C(C)C)C(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C21H38O3Si/c1-16(2)25(17(3)4,18(5)6)14-12-11-13-19(23-10)15-20(22)24-21(7,8)9/h11,13,16-19H,15H2,1-10H3/b13-11+/t19-/m0/s1
InChIKeyITARUEOCLHOKGU-BPOBUFBUSA-N
MW366.62 g/mol
LogP5.51
Rot. Bonds7

About tert-butyl (E,3R)-3-methoxy-7-tri(propan-2-yl)silylhept-4-en-6-ynoate

tert-butyl (E,3R)-3-methoxy-7-tri(propan-2-yl)silylhept-4-en-6-ynoate (PubChem CID 163238487) has the molecular formula C21H38O3Si and a molecular weight of 366.62 g/mol. Its IUPAC name is tert-butyl (E,3R)-3-methoxy-7-tri(propan-2-yl)silylhept-4-en-6-ynoate.

Molecular Properties

Compound Nametert-butyl (E,3R)-3-methoxy-7-tri(propan-2-yl)silylhept-4-en-6-ynoate
PubChem CID163238487
Molecular FormulaC21H38O3Si
Molecular Weight366.62 g/mol
Exact Mass366.26
IUPAC Nametert-butyl (E,3R)-3-methoxy-7-tri(propan-2-yl)silylhept-4-en-6-ynoate
SMILESCO[C@@H](/C=C/C#C[Si](C(C)C)(C(C)C)C(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C21H38O3Si/c1-16(2)25(17(3)4,18(5)6)14-12-11-13-19(23-10)15-20(22)24-21(7,8)9/h11,13,16-19H,15H2,1-10H3/b13-11+/t19-/m0/s1
InChIKeyITARUEOCLHOKGU-BPOBUFBUSA-N
XLogP5.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.62
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 tert-butyl (E,3R)-3-methoxy-7-tri(propan-2-yl)silylhept-4-en-6-ynoate?
The IUPAC name of tert-butyl (E,3R)-3-methoxy-7-tri(propan-2-yl)silylhept-4-en-6-ynoate (CID 163238487) is tert-butyl (E,3R)-3-methoxy-7-tri(propan-2-yl)silylhept-4-en-6-ynoate.
What is the SMILES notation for tert-butyl (E,3R)-3-methoxy-7-tri(propan-2-yl)silylhept-4-en-6-ynoate?
The canonical SMILES for tert-butyl (E,3R)-3-methoxy-7-tri(propan-2-yl)silylhept-4-en-6-ynoate is CO[C@@H](/C=C/C#C[Si](C(C)C)(C(C)C)C(C)C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E,3R)-3-methoxy-7-tri(propan-2-yl)silylhept-4-en-6-ynoate?
The InChIKey is ITARUEOCLHOKGU-BPOBUFBUSA-N. The full InChI is InChI=1S/C21H38O3Si/c1-16(2)25(17(3)4,18(5)6)14-12-11-13-19(23-10)15-20(22)24-21(7,8)9/h11,13,16-19H,15H2,1-10H3/b13-11+/t19-/m0/s1.
What are the key properties of tert-butyl (E,3R)-3-methoxy-7-tri(propan-2-yl)silylhept-4-en-6-ynoate?
tert-butyl (E,3R)-3-methoxy-7-tri(propan-2-yl)silylhept-4-en-6-ynoate has a molecular weight of 366.62 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,3R)-3-methoxy-7-tri(propan-2-yl)silylhept-4-en-6-ynoate is sourced from PubChem (CID 163238487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).