CID 101317980

C32H56O4Sn — CID 101317980

IUPAC—
SMILESCCCCCCCCCCCCCCCC(=O)[O-].Cc1cccc(C(=O)[O-])c1.[CH2]CCC.[CH2]CCC.[Sn+2]
InChIInChI=1S/C16H32O2.C8H8O2.2C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-6-3-2-4-7(5-6)8(9)10;2*1-3-4-2;/h2-15H2,1H3,(H,17,18);2-5H,1H3,(H,9,10);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyYDVMACDMZQCOCC-UHFFFAOYSA-L
MW623.51 g/mol
LogP7.44
Rot. Bonds17

About CID 101317980

CID 101317980 (PubChem CID 101317980) has the molecular formula C32H56O4Sn and a molecular weight of 623.51 g/mol.

Molecular Properties

Compound NameCID 101317980
PubChem CID101317980
Molecular FormulaC32H56O4Sn
Molecular Weight623.51 g/mol
Exact Mass624.32
IUPAC Name—
SMILESCCCCCCCCCCCCCCCC(=O)[O-].Cc1cccc(C(=O)[O-])c1.[CH2]CCC.[CH2]CCC.[Sn+2]
InChIInChI=1S/C16H32O2.C8H8O2.2C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-6-3-2-4-7(5-6)8(9)10;2*1-3-4-2;/h2-15H2,1H3,(H,17,18);2-5H,1H3,(H,9,10);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyYDVMACDMZQCOCC-UHFFFAOYSA-L
XLogP7.44
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 ≤ 57.44
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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Related Compounds

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CID 101318068
CID 101318044
CID 101318044
CID 101318020
CID 101318020
CID 101297342
CID 101297342
CID 101318002
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CID 101318027
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Frequently Asked Questions

What is the IUPAC name of CID 101317980?
The IUPAC name of CID 101317980 (CID 101317980) is not available.
What is the SMILES notation for CID 101317980?
The canonical SMILES for CID 101317980 is CCCCCCCCCCCCCCCC(=O)[O-].Cc1cccc(C(=O)[O-])c1.[CH2]CCC.[CH2]CCC.[Sn+2].
What is the InChIKey of CID 101317980?
The InChIKey is YDVMACDMZQCOCC-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H32O2.C8H8O2.2C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-6-3-2-4-7(5-6)8(9)10;2*1-3-4-2;/h2-15H2,1H3,(H,17,18);2-5H,1H3,(H,9,10);2*1,3-4H2,2H3;/q;;;;+2/p-2.
What are the key properties of CID 101317980?
CID 101317980 has a molecular weight of 623.51 g/mol, XLogP of 7.44, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101317980 is sourced from PubChem (CID 101317980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).