CID 101317883

C24H40O4Sn — CID 101317883

IUPAC—
SMILESCCCCCCCC(=O)[O-].Cc1ccccc1C(=O)[O-].[CH2]CCC.[CH2]CCC.[Sn+2]
InChIInChI=1S/C8H8O2.C8H16O2.2C4H9.Sn/c1-6-4-2-3-5-7(6)8(9)10;1-2-3-4-5-6-7-8(9)10;2*1-3-4-2;/h2-5H,1H3,(H,9,10);2-7H2,1H3,(H,9,10);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyTZROUILRGWZZPA-UHFFFAOYSA-L
MW511.29 g/mol
LogP4.32
Rot. Bonds9

About CID 101317883

CID 101317883 (PubChem CID 101317883) has the molecular formula C24H40O4Sn and a molecular weight of 511.29 g/mol.

Molecular Properties

Compound NameCID 101317883
PubChem CID101317883
Molecular FormulaC24H40O4Sn
Molecular Weight511.29 g/mol
Exact Mass512.19
IUPAC Name—
SMILESCCCCCCCC(=O)[O-].Cc1ccccc1C(=O)[O-].[CH2]CCC.[CH2]CCC.[Sn+2]
InChIInChI=1S/C8H8O2.C8H16O2.2C4H9.Sn/c1-6-4-2-3-5-7(6)8(9)10;1-2-3-4-5-6-7-8(9)10;2*1-3-4-2;/h2-5H,1H3,(H,9,10);2-7H2,1H3,(H,9,10);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyTZROUILRGWZZPA-UHFFFAOYSA-L
XLogP4.32
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.29
LogP ≤ 54.32
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

CID 101318027
CID 101318027
CID 101317916
CID 101317916
CID 101318072
CID 101318072
CID 101317976
CID 101317976
CID 101318009
CID 101318009
CID 101317933
CID 101317933
CID 101317980
CID 101317980
CID 101317896
CID 101317896
CID 101318002
CID 101318002
CID 101317954
CID 101317954
CID 101317929
CID 101317929
1-(2-methylphenyl)dodecane-1,2-dione
CID 4661081

Frequently Asked Questions

What is the IUPAC name of CID 101317883?
The IUPAC name of CID 101317883 (CID 101317883) is not available.
What is the SMILES notation for CID 101317883?
The canonical SMILES for CID 101317883 is CCCCCCCC(=O)[O-].Cc1ccccc1C(=O)[O-].[CH2]CCC.[CH2]CCC.[Sn+2].
What is the InChIKey of CID 101317883?
The InChIKey is TZROUILRGWZZPA-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H8O2.C8H16O2.2C4H9.Sn/c1-6-4-2-3-5-7(6)8(9)10;1-2-3-4-5-6-7-8(9)10;2*1-3-4-2;/h2-5H,1H3,(H,9,10);2-7H2,1H3,(H,9,10);2*1,3-4H2,2H3;/q;;;;+2/p-2.
What are the key properties of CID 101317883?
CID 101317883 has a molecular weight of 511.29 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101317883 is sourced from PubChem (CID 101317883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).