CID 101317865

C42H64O8Sn — CID 101317865

IUPAC—
SMILESCCCCCCCCCOC(=O)c1ccccc1C(=O)[O-].CCCCCCCCCOC(=O)c1ccccc1C(=O)[O-].[CH2]CCC.[CH2]CCC.[Sn+2]
InChIInChI=1S/2C17H24O4.2C4H9.Sn/c2*1-2-3-4-5-6-7-10-13-21-17(20)15-12-9-8-11-14(15)16(18)19;2*1-3-4-2;/h2*8-9,11-12H,2-7,10,13H2,1H3,(H,18,19);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyIZISPJCHYBEEKJ-UHFFFAOYSA-L
MW815.68 g/mol
LogP8.78
Rot. Bonds22

About CID 101317865

CID 101317865 (PubChem CID 101317865) has the molecular formula C42H64O8Sn and a molecular weight of 815.68 g/mol.

Molecular Properties

Compound NameCID 101317865
PubChem CID101317865
Molecular FormulaC42H64O8Sn
Molecular Weight815.68 g/mol
Exact Mass816.36
IUPAC Name—
SMILESCCCCCCCCCOC(=O)c1ccccc1C(=O)[O-].CCCCCCCCCOC(=O)c1ccccc1C(=O)[O-].[CH2]CCC.[CH2]CCC.[Sn+2]
InChIInChI=1S/2C17H24O4.2C4H9.Sn/c2*1-2-3-4-5-6-7-10-13-21-17(20)15-12-9-8-11-14(15)16(18)19;2*1-3-4-2;/h2*8-9,11-12H,2-7,10,13H2,1H3,(H,18,19);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyIZISPJCHYBEEKJ-UHFFFAOYSA-L
XLogP8.78
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.68
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze CID 101317865 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 101317872
CID 101317872
2-heptoxycarbonylbenzoate
CID 122715476
2-undecoxycarbonylbenzoate
CID 18752402
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
diicosyl benzene-1,2-dicarboxylate
CID 22491819
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264

Frequently Asked Questions

What is the IUPAC name of CID 101317865?
The IUPAC name of CID 101317865 (CID 101317865) is not available.
What is the SMILES notation for CID 101317865?
The canonical SMILES for CID 101317865 is CCCCCCCCCOC(=O)c1ccccc1C(=O)[O-].CCCCCCCCCOC(=O)c1ccccc1C(=O)[O-].[CH2]CCC.[CH2]CCC.[Sn+2].
What is the InChIKey of CID 101317865?
The InChIKey is IZISPJCHYBEEKJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H24O4.2C4H9.Sn/c2*1-2-3-4-5-6-7-10-13-21-17(20)15-12-9-8-11-14(15)16(18)19;2*1-3-4-2;/h2*8-9,11-12H,2-7,10,13H2,1H3,(H,18,19);2*1,3-4H2,2H3;/q;;;;+2/p-2.
What are the key properties of CID 101317865?
CID 101317865 has a molecular weight of 815.68 g/mol, XLogP of 8.78, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101317865 is sourced from PubChem (CID 101317865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).