CID 101317916

C29H50O4Sn — CID 101317916

IUPAC—
SMILESCCCCCCCCCC(=O)[O-].CCCCc1ccccc1C(=O)[O-].[CH2]CCC.[CH2]CCC.[Sn+2]
InChIInChI=1S/C11H14O2.C10H20O2.2C4H9.Sn/c1-2-3-6-9-7-4-5-8-10(9)11(12)13;1-2-3-4-5-6-7-8-9-10(11)12;2*1-3-4-2;/h4-5,7-8H,2-3,6H2,1H3,(H,12,13);2-9H2,1H3,(H,11,12);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyRLBBSAINLXNHGV-UHFFFAOYSA-L
MW581.43 g/mol
LogP6.13
Rot. Bonds14

About CID 101317916

CID 101317916 (PubChem CID 101317916) has the molecular formula C29H50O4Sn and a molecular weight of 581.43 g/mol.

Molecular Properties

Compound NameCID 101317916
PubChem CID101317916
Molecular FormulaC29H50O4Sn
Molecular Weight581.43 g/mol
Exact Mass582.27
IUPAC Name—
SMILESCCCCCCCCCC(=O)[O-].CCCCc1ccccc1C(=O)[O-].[CH2]CCC.[CH2]CCC.[Sn+2]
InChIInChI=1S/C11H14O2.C10H20O2.2C4H9.Sn/c1-2-3-6-9-7-4-5-8-10(9)11(12)13;1-2-3-4-5-6-7-8-9-10(11)12;2*1-3-4-2;/h4-5,7-8H,2-3,6H2,1H3,(H,12,13);2-9H2,1H3,(H,11,12);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyRLBBSAINLXNHGV-UHFFFAOYSA-L
XLogP6.13
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.43
LogP ≤ 56.13
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 101317916?
The IUPAC name of CID 101317916 (CID 101317916) is not available.
What is the SMILES notation for CID 101317916?
The canonical SMILES for CID 101317916 is CCCCCCCCCC(=O)[O-].CCCCc1ccccc1C(=O)[O-].[CH2]CCC.[CH2]CCC.[Sn+2].
What is the InChIKey of CID 101317916?
The InChIKey is RLBBSAINLXNHGV-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H14O2.C10H20O2.2C4H9.Sn/c1-2-3-6-9-7-4-5-8-10(9)11(12)13;1-2-3-4-5-6-7-8-9-10(11)12;2*1-3-4-2;/h4-5,7-8H,2-3,6H2,1H3,(H,12,13);2-9H2,1H3,(H,11,12);2*1,3-4H2,2H3;/q;;;;+2/p-2.
What are the key properties of CID 101317916?
CID 101317916 has a molecular weight of 581.43 g/mol, XLogP of 6.13, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101317916 is sourced from PubChem (CID 101317916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).