CID 178118551

C27H53BrO2Si- — CID 178118551

IUPAC—
SMILESCCCCC/C=C\CCC(C)O[Si-](C)(CCCCBr)OC(C)CC/C=C\CCCCC
InChIInChI=1S/C27H53BrO2Si/c1-6-8-10-12-14-16-18-22-26(3)29-31(5,25-21-20-24-28)30-27(4)23-19-17-15-13-11-9-7-2/h14-17,26-27H,6-13,18-25H2,1-5H3/q-1/b16-14-,17-15-
InChIKeyOVUQFIQPGOSFIZ-RYOQUFEFSA-N
MW517.71 g/mol
LogP9.88
Rot. Bonds22

About CID 178118551

CID 178118551 (PubChem CID 178118551) has the molecular formula C27H53BrO2Si- and a molecular weight of 517.71 g/mol.

Molecular Properties

Compound NameCID 178118551
PubChem CID178118551
Molecular FormulaC27H53BrO2Si-
Molecular Weight517.71 g/mol
Exact Mass516.30
IUPAC Name—
SMILESCCCCC/C=C\CCC(C)O[Si-](C)(CCCCBr)OC(C)CC/C=C\CCCCC
InChIInChI=1S/C27H53BrO2Si/c1-6-8-10-12-14-16-18-22-26(3)29-31(5,25-21-20-24-28)30-27(4)23-19-17-15-13-11-9-7-2/h14-17,26-27H,6-13,18-25H2,1-5H3/q-1/b16-14-,17-15-
InChIKeyOVUQFIQPGOSFIZ-RYOQUFEFSA-N
XLogP9.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.71
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 178118551?
The IUPAC name of CID 178118551 (CID 178118551) is not available.
What is the SMILES notation for CID 178118551?
The canonical SMILES for CID 178118551 is CCCCC/C=C\CCC(C)O[Si-](C)(CCCCBr)OC(C)CC/C=C\CCCCC.
What is the InChIKey of CID 178118551?
The InChIKey is OVUQFIQPGOSFIZ-RYOQUFEFSA-N. The full InChI is InChI=1S/C27H53BrO2Si/c1-6-8-10-12-14-16-18-22-26(3)29-31(5,25-21-20-24-28)30-27(4)23-19-17-15-13-11-9-7-2/h14-17,26-27H,6-13,18-25H2,1-5H3/q-1/b16-14-,17-15-.
What are the key properties of CID 178118551?
CID 178118551 has a molecular weight of 517.71 g/mol, XLogP of 9.88, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178118551 is sourced from PubChem (CID 178118551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).