CID 101317872

C56H92O8Sn — CID 101317872

IUPAC—
SMILESCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)[O-].CCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)[O-].[CH2]CCC.[CH2]CCC.[Sn+2]
InChIInChI=1S/2C24H38O4.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-28-24(27)22-19-16-15-18-21(22)23(25)26;2*1-3-4-2;/h2*15-16,18-19H,2-14,17,20H2,1H3,(H,25,26);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyAYXNVMUDUFRPGB-UHFFFAOYSA-L
MW1012.05 g/mol
LogP14.24
Rot. Bonds36

About CID 101317872

CID 101317872 (PubChem CID 101317872) has the molecular formula C56H92O8Sn and a molecular weight of 1012.05 g/mol.

Molecular Properties

Compound NameCID 101317872
PubChem CID101317872
Molecular FormulaC56H92O8Sn
Molecular Weight1012.05 g/mol
Exact Mass1012.58
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)[O-].CCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)[O-].[CH2]CCC.[CH2]CCC.[Sn+2]
InChIInChI=1S/2C24H38O4.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-28-24(27)22-19-16-15-18-21(22)23(25)26;2*1-3-4-2;/h2*15-16,18-19H,2-14,17,20H2,1H3,(H,25,26);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyAYXNVMUDUFRPGB-UHFFFAOYSA-L
XLogP14.24
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001012.05
LogP ≤ 514.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 101317865
CID 101317865
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 101317872?
The IUPAC name of CID 101317872 (CID 101317872) is not available.
What is the SMILES notation for CID 101317872?
The canonical SMILES for CID 101317872 is CCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)[O-].CCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)[O-].[CH2]CCC.[CH2]CCC.[Sn+2].
What is the InChIKey of CID 101317872?
The InChIKey is AYXNVMUDUFRPGB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H38O4.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-28-24(27)22-19-16-15-18-21(22)23(25)26;2*1-3-4-2;/h2*15-16,18-19H,2-14,17,20H2,1H3,(H,25,26);2*1,3-4H2,2H3;/q;;;;+2/p-2.
What are the key properties of CID 101317872?
CID 101317872 has a molecular weight of 1012.05 g/mol, XLogP of 14.24, 36 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101317872 is sourced from PubChem (CID 101317872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).