CID 101317954

C32H56O4Sn — CID 101317954

IUPAC—
SMILESCCCCCCCCCCCCC(=O)[O-].CCCCc1ccc(C(=O)[O-])cc1.[CH2]CCC.[CH2]CCC.[Sn+2]
InChIInChI=1S/C13H26O2.C11H14O2.2C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15;1-2-3-4-9-5-7-10(8-6-9)11(12)13;2*1-3-4-2;/h2-12H2,1H3,(H,14,15);5-8H,2-4H2,1H3,(H,12,13);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeySQYVYEDIOGYABP-UHFFFAOYSA-L
MW623.51 g/mol
LogP7.30
Rot. Bonds17

About CID 101317954

CID 101317954 (PubChem CID 101317954) has the molecular formula C32H56O4Sn and a molecular weight of 623.51 g/mol.

Molecular Properties

Compound NameCID 101317954
PubChem CID101317954
Molecular FormulaC32H56O4Sn
Molecular Weight623.51 g/mol
Exact Mass624.32
IUPAC Name—
SMILESCCCCCCCCCCCCC(=O)[O-].CCCCc1ccc(C(=O)[O-])cc1.[CH2]CCC.[CH2]CCC.[Sn+2]
InChIInChI=1S/C13H26O2.C11H14O2.2C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15;1-2-3-4-9-5-7-10(8-6-9)11(12)13;2*1-3-4-2;/h2-12H2,1H3,(H,14,15);5-8H,2-4H2,1H3,(H,12,13);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeySQYVYEDIOGYABP-UHFFFAOYSA-L
XLogP7.30
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.51
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 101317954 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 101318002
CID 101318002
CID 101318068
CID 101318068
CID 101318044
CID 101318044
CID 101318020
CID 101318020
CID 101317933
CID 101317933
CID 101317929
CID 101317929
CID 101297352
CID 101297352
sodium 4-decylbenzoate
CID 68743346
CID 101317887
CID 101317887
CID 101317916
CID 101317916
CID 101317976
CID 101317976
CID 101317980
CID 101317980

Frequently Asked Questions

What is the IUPAC name of CID 101317954?
The IUPAC name of CID 101317954 (CID 101317954) is not available.
What is the SMILES notation for CID 101317954?
The canonical SMILES for CID 101317954 is CCCCCCCCCCCCC(=O)[O-].CCCCc1ccc(C(=O)[O-])cc1.[CH2]CCC.[CH2]CCC.[Sn+2].
What is the InChIKey of CID 101317954?
The InChIKey is SQYVYEDIOGYABP-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H26O2.C11H14O2.2C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15;1-2-3-4-9-5-7-10(8-6-9)11(12)13;2*1-3-4-2;/h2-12H2,1H3,(H,14,15);5-8H,2-4H2,1H3,(H,12,13);2*1,3-4H2,2H3;/q;;;;+2/p-2.
What are the key properties of CID 101317954?
CID 101317954 has a molecular weight of 623.51 g/mol, XLogP of 7.30, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101317954 is sourced from PubChem (CID 101317954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).