CID 101317933

C28H48O4Sn — CID 101317933

IUPAC—
SMILESCCCCCCCCCCCC(=O)[O-].Cc1ccc(C(=O)[O-])cc1.[CH2]CCC.[CH2]CCC.[Sn+2]
InChIInChI=1S/C12H24O2.C8H8O2.2C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-6-2-4-7(5-3-6)8(9)10;2*1-3-4-2;/h2-11H2,1H3,(H,13,14);2-5H,1H3,(H,9,10);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyZMLUABICEVCBPP-UHFFFAOYSA-L
MW567.40 g/mol
LogP5.88
Rot. Bonds13

About CID 101317933

CID 101317933 (PubChem CID 101317933) has the molecular formula C28H48O4Sn and a molecular weight of 567.40 g/mol.

Molecular Properties

Compound NameCID 101317933
PubChem CID101317933
Molecular FormulaC28H48O4Sn
Molecular Weight567.40 g/mol
Exact Mass568.26
IUPAC Name—
SMILESCCCCCCCCCCCC(=O)[O-].Cc1ccc(C(=O)[O-])cc1.[CH2]CCC.[CH2]CCC.[Sn+2]
InChIInChI=1S/C12H24O2.C8H8O2.2C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-6-2-4-7(5-3-6)8(9)10;2*1-3-4-2;/h2-11H2,1H3,(H,13,14);2-5H,1H3,(H,9,10);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyZMLUABICEVCBPP-UHFFFAOYSA-L
XLogP5.88
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.40
LogP ≤ 55.88
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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Related Compounds

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CID 18366499

Frequently Asked Questions

What is the IUPAC name of CID 101317933?
The IUPAC name of CID 101317933 (CID 101317933) is not available.
What is the SMILES notation for CID 101317933?
The canonical SMILES for CID 101317933 is CCCCCCCCCCCC(=O)[O-].Cc1ccc(C(=O)[O-])cc1.[CH2]CCC.[CH2]CCC.[Sn+2].
What is the InChIKey of CID 101317933?
The InChIKey is ZMLUABICEVCBPP-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H24O2.C8H8O2.2C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-6-2-4-7(5-3-6)8(9)10;2*1-3-4-2;/h2-11H2,1H3,(H,13,14);2-5H,1H3,(H,9,10);2*1,3-4H2,2H3;/q;;;;+2/p-2.
What are the key properties of CID 101317933?
CID 101317933 has a molecular weight of 567.40 g/mol, XLogP of 5.88, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101317933 is sourced from PubChem (CID 101317933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).