CID 102267675

C48H96O4Sn — CID 102267675

IUPAC—
SMILESCCCCCCCCC(CCCCCC)C(=O)[O-].CCCCCCCCC(CCCCCC)C(=O)[O-].[CH2]CCCCCCC.[CH2]CCCCCCC.[Sn+2]
InChIInChI=1S/2C16H32O2.2C8H17.Sn/c2*1-3-5-7-9-10-12-14-15(16(17)18)13-11-8-6-4-2;2*1-3-5-7-8-6-4-2;/h2*15H,3-14H2,1-2H3,(H,17,18);2*1,3-8H2,2H3;/q;;;;+2/p-2
InChIKeyKUJLHDKUJMUNHK-UHFFFAOYSA-L
MW856.00 g/mol
LogP14.13
Rot. Bonds36

About CID 102267675

CID 102267675 (PubChem CID 102267675) has the molecular formula C48H96O4Sn and a molecular weight of 856.00 g/mol.

Molecular Properties

Compound NameCID 102267675
PubChem CID102267675
Molecular FormulaC48H96O4Sn
Molecular Weight856.00 g/mol
Exact Mass856.63
IUPAC Name—
SMILESCCCCCCCCC(CCCCCC)C(=O)[O-].CCCCCCCCC(CCCCCC)C(=O)[O-].[CH2]CCCCCCC.[CH2]CCCCCCC.[Sn+2]
InChIInChI=1S/2C16H32O2.2C8H17.Sn/c2*1-3-5-7-9-10-12-14-15(16(17)18)13-11-8-6-4-2;2*1-3-5-7-8-6-4-2;/h2*15H,3-14H2,1-2H3,(H,17,18);2*1,3-8H2,2H3;/q;;;;+2/p-2
InChIKeyKUJLHDKUJMUNHK-UHFFFAOYSA-L
XLogP14.13
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.00
LogP ≤ 514.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 102267675?
The IUPAC name of CID 102267675 (CID 102267675) is not available.
What is the SMILES notation for CID 102267675?
The canonical SMILES for CID 102267675 is CCCCCCCCC(CCCCCC)C(=O)[O-].CCCCCCCCC(CCCCCC)C(=O)[O-].[CH2]CCCCCCC.[CH2]CCCCCCC.[Sn+2].
What is the InChIKey of CID 102267675?
The InChIKey is KUJLHDKUJMUNHK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H32O2.2C8H17.Sn/c2*1-3-5-7-9-10-12-14-15(16(17)18)13-11-8-6-4-2;2*1-3-5-7-8-6-4-2;/h2*15H,3-14H2,1-2H3,(H,17,18);2*1,3-8H2,2H3;/q;;;;+2/p-2.
What are the key properties of CID 102267675?
CID 102267675 has a molecular weight of 856.00 g/mol, XLogP of 14.13, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102267675 is sourced from PubChem (CID 102267675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).