CID 173220131

C52H93O12Sn — CID 173220131

IUPAC—
SMILESCCCCCCCCCCCC/C(=C/C(=O)O)C(=O)O.CCCCCCCCCCCC/C(=C/C(=O)O)C(=O)O.CCCCCCCCCCCC/C(=C/C(=O)O)C(=O)O.CCCC[Sn]
InChIInChI=1S/3C16H28O4.C4H9.Sn/c3*1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18;1-3-4-2;/h3*13H,2-12H2,1H3,(H,17,18)(H,19,20);1,3-4H2,2H3;/b3*14-13-;;
InChIKeyOMFJOXZQPPOVBF-OGERRMACSA-N
MW1029.01 g/mol
LogP14.55
Rot. Bonds41

About CID 173220131

CID 173220131 (PubChem CID 173220131) has the molecular formula C52H93O12Sn and a molecular weight of 1029.01 g/mol.

Molecular Properties

Compound NameCID 173220131
PubChem CID173220131
Molecular FormulaC52H93O12Sn
Molecular Weight1029.01 g/mol
Exact Mass1029.57
IUPAC Name—
SMILESCCCCCCCCCCCC/C(=C/C(=O)O)C(=O)O.CCCCCCCCCCCC/C(=C/C(=O)O)C(=O)O.CCCCCCCCCCCC/C(=C/C(=O)O)C(=O)O.CCCC[Sn]
InChIInChI=1S/3C16H28O4.C4H9.Sn/c3*1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18;1-3-4-2;/h3*13H,2-12H2,1H3,(H,17,18)(H,19,20);1,3-4H2,2H3;/b3*14-13-;;
InChIKeyOMFJOXZQPPOVBF-OGERRMACSA-N
XLogP14.55
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.01
LogP ≤ 514.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 173220131?
The IUPAC name of CID 173220131 (CID 173220131) is not available.
What is the SMILES notation for CID 173220131?
The canonical SMILES for CID 173220131 is CCCCCCCCCCCC/C(=C/C(=O)O)C(=O)O.CCCCCCCCCCCC/C(=C/C(=O)O)C(=O)O.CCCCCCCCCCCC/C(=C/C(=O)O)C(=O)O.CCCC[Sn].
What is the InChIKey of CID 173220131?
The InChIKey is OMFJOXZQPPOVBF-OGERRMACSA-N. The full InChI is InChI=1S/3C16H28O4.C4H9.Sn/c3*1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18;1-3-4-2;/h3*13H,2-12H2,1H3,(H,17,18)(H,19,20);1,3-4H2,2H3;/b3*14-13-;;.
What are the key properties of CID 173220131?
CID 173220131 has a molecular weight of 1029.01 g/mol, XLogP of 14.55, 41 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173220131 is sourced from PubChem (CID 173220131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).