CID 11966927

C31H50O4SiW+ — CID 11966927

IUPAC—
SMILES[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH2-]C#CC(CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C.[CH]1[CH][CH][CH][CH]1.[W+2]
InChIInChI=1S/C23H45OSi.C5H5.3CO.W/c1-8-10-11-12-13-14-15-16-17-18-19-21-22(20-9-2)24-25(6,7)23(3,4)5;1-2-4-5-3-1;3*1-2;/h22H,2,8,10-19,21H2,1,3-7H3;1-5H;;;;/q-1;;;;;+2
InChIKeyKXRTVGBKRNMVSD-UHFFFAOYSA-N
MW698.66 g/mol
LogP8.82
Rot. Bonds14

About CID 11966927

CID 11966927 (PubChem CID 11966927) has the molecular formula C31H50O4SiW+ and a molecular weight of 698.66 g/mol.

Molecular Properties

Compound NameCID 11966927
PubChem CID11966927
Molecular FormulaC31H50O4SiW+
Molecular Weight698.66 g/mol
Exact Mass698.30
IUPAC Name—
SMILES[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH2-]C#CC(CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C.[CH]1[CH][CH][CH][CH]1.[W+2]
InChIInChI=1S/C23H45OSi.C5H5.3CO.W/c1-8-10-11-12-13-14-15-16-17-18-19-21-22(20-9-2)24-25(6,7)23(3,4)5;1-2-4-5-3-1;3*1-2;/h22H,2,8,10-19,21H2,1,3-7H3;1-5H;;;;/q-1;;;;;+2
InChIKeyKXRTVGBKRNMVSD-UHFFFAOYSA-N
XLogP8.82
TPSA68.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.66
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 11966927?
The IUPAC name of CID 11966927 (CID 11966927) is not available.
What is the SMILES notation for CID 11966927?
The canonical SMILES for CID 11966927 is [C-]#[O+].[C-]#[O+].[C-]#[O+].[CH2-]C#CC(CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C.[CH]1[CH][CH][CH][CH]1.[W+2].
What is the InChIKey of CID 11966927?
The InChIKey is KXRTVGBKRNMVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45OSi.C5H5.3CO.W/c1-8-10-11-12-13-14-15-16-17-18-19-21-22(20-9-2)24-25(6,7)23(3,4)5;1-2-4-5-3-1;3*1-2;/h22H,2,8,10-19,21H2,1,3-7H3;1-5H;;;;/q-1;;;;;+2.
What are the key properties of CID 11966927?
CID 11966927 has a molecular weight of 698.66 g/mol, XLogP of 8.82, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11966927 is sourced from PubChem (CID 11966927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).