3-bromohept-1-ynyl-tri(propan-2-yl)silane

C16H31BrSi — CID 102590121

IUPAC3-bromohept-1-ynyl-tri(propan-2-yl)silane
SMILESCCCCC(Br)C#C[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C16H31BrSi/c1-8-9-10-16(17)11-12-18(13(2)3,14(4)5)15(6)7/h13-16H,8-10H2,1-7H3
InChIKeyMYBQRMNIRGNWAC-UHFFFAOYSA-N
MW331.41 g/mol
LogP6.16
Rot. Bonds6

About 3-bromohept-1-ynyl-tri(propan-2-yl)silane

3-bromohept-1-ynyl-tri(propan-2-yl)silane (PubChem CID 102590121) has the molecular formula C16H31BrSi and a molecular weight of 331.41 g/mol. Its IUPAC name is 3-bromohept-1-ynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name3-bromohept-1-ynyl-tri(propan-2-yl)silane
PubChem CID102590121
Molecular FormulaC16H31BrSi
Molecular Weight331.41 g/mol
Exact Mass330.14
IUPAC Name3-bromohept-1-ynyl-tri(propan-2-yl)silane
SMILESCCCCC(Br)C#C[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C16H31BrSi/c1-8-9-10-16(17)11-12-18(13(2)3,14(4)5)15(6)7/h13-16H,8-10H2,1-7H3
InChIKeyMYBQRMNIRGNWAC-UHFFFAOYSA-N
XLogP6.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.41
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 3-bromohept-1-ynyl-tri(propan-2-yl)silane?
The IUPAC name of 3-bromohept-1-ynyl-tri(propan-2-yl)silane (CID 102590121) is 3-bromohept-1-ynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 3-bromohept-1-ynyl-tri(propan-2-yl)silane?
The canonical SMILES for 3-bromohept-1-ynyl-tri(propan-2-yl)silane is CCCCC(Br)C#C[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of 3-bromohept-1-ynyl-tri(propan-2-yl)silane?
The InChIKey is MYBQRMNIRGNWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31BrSi/c1-8-9-10-16(17)11-12-18(13(2)3,14(4)5)15(6)7/h13-16H,8-10H2,1-7H3.
What are the key properties of 3-bromohept-1-ynyl-tri(propan-2-yl)silane?
3-bromohept-1-ynyl-tri(propan-2-yl)silane has a molecular weight of 331.41 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromohept-1-ynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 102590121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).