CID 101318044

C38H68O4Sn — CID 101318044

IUPAC—
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)[O-].CCc1ccc(C(=O)[O-])cc1.[CH2]CCC.[CH2]CCC.[Sn+2]
InChIInChI=1S/C21H42O2.C9H10O2.2C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23;1-2-7-3-5-8(6-4-7)9(10)11;2*1-3-4-2;/h2-20H2,1H3,(H,22,23);3-6H,2H2,1H3,(H,10,11);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyLVDHUXTZLFQOBH-UHFFFAOYSA-L
MW707.67 g/mol
LogP9.64
Rot. Bonds23

About CID 101318044

CID 101318044 (PubChem CID 101318044) has the molecular formula C38H68O4Sn and a molecular weight of 707.67 g/mol.

Molecular Properties

Compound NameCID 101318044
PubChem CID101318044
Molecular FormulaC38H68O4Sn
Molecular Weight707.67 g/mol
Exact Mass708.41
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)[O-].CCc1ccc(C(=O)[O-])cc1.[CH2]CCC.[CH2]CCC.[Sn+2]
InChIInChI=1S/C21H42O2.C9H10O2.2C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23;1-2-7-3-5-8(6-4-7)9(10)11;2*1-3-4-2;/h2-20H2,1H3,(H,22,23);3-6H,2H2,1H3,(H,10,11);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyLVDHUXTZLFQOBH-UHFFFAOYSA-L
XLogP9.64
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.67
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 101318044 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 101318068
CID 101318068
CID 101318020
CID 101318020
CID 101317954
CID 101317954
CID 101318002
CID 101318002
CID 101317933
CID 101317933
CID 101317887
CID 101317887
CID 101317929
CID 101317929
CID 101317980
CID 101317980
CID 101317896
CID 101317896
dialuminum;tris(octadecanoate);tribenzoate
CID 18366499
potassium 4-ethylbenzoate
CID 23708087
barium(2+);bis(4-ethylbenzoate)
CID 101299929

Frequently Asked Questions

What is the IUPAC name of CID 101318044?
The IUPAC name of CID 101318044 (CID 101318044) is not available.
What is the SMILES notation for CID 101318044?
The canonical SMILES for CID 101318044 is CCCCCCCCCCCCCCCCCCCCC(=O)[O-].CCc1ccc(C(=O)[O-])cc1.[CH2]CCC.[CH2]CCC.[Sn+2].
What is the InChIKey of CID 101318044?
The InChIKey is LVDHUXTZLFQOBH-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H42O2.C9H10O2.2C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23;1-2-7-3-5-8(6-4-7)9(10)11;2*1-3-4-2;/h2-20H2,1H3,(H,22,23);3-6H,2H2,1H3,(H,10,11);2*1,3-4H2,2H3;/q;;;;+2/p-2.
What are the key properties of CID 101318044?
CID 101318044 has a molecular weight of 707.67 g/mol, XLogP of 9.64, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101318044 is sourced from PubChem (CID 101318044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).