CID 101318027

C36H64O4Sn — CID 101318027

IUPAC—
SMILESCCCCCCCCCCCCCCCCCCCC(=O)[O-].Cc1ccccc1C(=O)[O-].[CH2]CCC.[CH2]CCC.[Sn+2]
InChIInChI=1S/C20H40O2.C8H8O2.2C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;1-6-4-2-3-5-7(6)8(9)10;2*1-3-4-2;/h2-19H2,1H3,(H,21,22);2-5H,1H3,(H,9,10);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyBPSGWBYJNCUBSG-UHFFFAOYSA-L
MW679.62 g/mol
LogP9.00
Rot. Bonds21

About CID 101318027

CID 101318027 (PubChem CID 101318027) has the molecular formula C36H64O4Sn and a molecular weight of 679.62 g/mol.

Molecular Properties

Compound NameCID 101318027
PubChem CID101318027
Molecular FormulaC36H64O4Sn
Molecular Weight679.62 g/mol
Exact Mass680.38
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCCCCC(=O)[O-].Cc1ccccc1C(=O)[O-].[CH2]CCC.[CH2]CCC.[Sn+2]
InChIInChI=1S/C20H40O2.C8H8O2.2C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;1-6-4-2-3-5-7(6)8(9)10;2*1-3-4-2;/h2-19H2,1H3,(H,21,22);2-5H,1H3,(H,9,10);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyBPSGWBYJNCUBSG-UHFFFAOYSA-L
XLogP9.00
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.62
LogP ≤ 59.00
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 101317916
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CID 101317976
CID 101318009
CID 101318009
CID 101317933
CID 101317933
CID 101317980
CID 101317980
CID 101317896
CID 101317896
CID 101318002
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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 101318027?
The IUPAC name of CID 101318027 (CID 101318027) is not available.
What is the SMILES notation for CID 101318027?
The canonical SMILES for CID 101318027 is CCCCCCCCCCCCCCCCCCCC(=O)[O-].Cc1ccccc1C(=O)[O-].[CH2]CCC.[CH2]CCC.[Sn+2].
What is the InChIKey of CID 101318027?
The InChIKey is BPSGWBYJNCUBSG-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H40O2.C8H8O2.2C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;1-6-4-2-3-5-7(6)8(9)10;2*1-3-4-2;/h2-19H2,1H3,(H,21,22);2-5H,1H3,(H,9,10);2*1,3-4H2,2H3;/q;;;;+2/p-2.
What are the key properties of CID 101318027?
CID 101318027 has a molecular weight of 679.62 g/mol, XLogP of 9.00, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101318027 is sourced from PubChem (CID 101318027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).