CID 136740321

C27H44FO2Si — CID 136740321

IUPAC—
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1O[Si](Cc1ccc(F)cc1)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C27H44FO2Si/c1-18(2)24-13-7-20(5)15-26(24)29-31(17-22-9-11-23(28)12-10-22)30-27-16-21(6)8-14-25(27)19(3)4/h9-12,18-21,24-27H,7-8,13-17H2,1-6H3/t20-,21-,24+,25+,26-,27-/m0/s1
InChIKeyHYOPFWORQJEQID-QIICVMLZSA-N
MW447.73 g/mol
LogP7.35
Rot. Bonds8

About CID 136740321

CID 136740321 (PubChem CID 136740321) has the molecular formula C27H44FO2Si and a molecular weight of 447.73 g/mol.

Molecular Properties

Compound NameCID 136740321
PubChem CID136740321
Molecular FormulaC27H44FO2Si
Molecular Weight447.73 g/mol
Exact Mass447.31
IUPAC Name—
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1O[Si](Cc1ccc(F)cc1)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C27H44FO2Si/c1-18(2)24-13-7-20(5)15-26(24)29-31(17-22-9-11-23(28)12-10-22)30-27-16-21(6)8-14-25(27)19(3)4/h9-12,18-21,24-27H,7-8,13-17H2,1-6H3/t20-,21-,24+,25+,26-,27-/m0/s1
InChIKeyHYOPFWORQJEQID-QIICVMLZSA-N
XLogP7.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.73
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile
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Frequently Asked Questions

What is the IUPAC name of CID 136740321?
The IUPAC name of CID 136740321 (CID 136740321) is not available.
What is the SMILES notation for CID 136740321?
The canonical SMILES for CID 136740321 is CC(C)[C@H]1CC[C@H](C)C[C@@H]1O[Si](Cc1ccc(F)cc1)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C.
What is the InChIKey of CID 136740321?
The InChIKey is HYOPFWORQJEQID-QIICVMLZSA-N. The full InChI is InChI=1S/C27H44FO2Si/c1-18(2)24-13-7-20(5)15-26(24)29-31(17-22-9-11-23(28)12-10-22)30-27-16-21(6)8-14-25(27)19(3)4/h9-12,18-21,24-27H,7-8,13-17H2,1-6H3/t20-,21-,24+,25+,26-,27-/m0/s1.
What are the key properties of CID 136740321?
CID 136740321 has a molecular weight of 447.73 g/mol, XLogP of 7.35, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136740321 is sourced from PubChem (CID 136740321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).