CID 57489595

C12H20O4Sn — CID 57489595

IUPAC—
SMILESCCCCOC(=O)/C=C\C(=O)OCCCC.[Sn]
InChIInChI=1S/C12H20O4.Sn/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2;/h7-8H,3-6,9-10H2,1-2H3;/b8-7-;
InChIKeyMVTUTWLVDYIYGL-CFYXSCKTSA-N
MW347.00 g/mol
LogP1.85
Rot. Bonds8

About CID 57489595

CID 57489595 (PubChem CID 57489595) has the molecular formula C12H20O4Sn and a molecular weight of 347.00 g/mol.

Molecular Properties

Compound NameCID 57489595
PubChem CID57489595
Molecular FormulaC12H20O4Sn
Molecular Weight347.00 g/mol
Exact Mass348.04
IUPAC Name—
SMILESCCCCOC(=O)/C=C\C(=O)OCCCC.[Sn]
InChIInChI=1S/C12H20O4.Sn/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2;/h7-8H,3-6,9-10H2,1-2H3;/b8-7-;
InChIKeyMVTUTWLVDYIYGL-CFYXSCKTSA-N
XLogP1.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.00
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 57489595?
The IUPAC name of CID 57489595 (CID 57489595) is not available.
What is the SMILES notation for CID 57489595?
The canonical SMILES for CID 57489595 is CCCCOC(=O)/C=C\C(=O)OCCCC.[Sn].
What is the InChIKey of CID 57489595?
The InChIKey is MVTUTWLVDYIYGL-CFYXSCKTSA-N. The full InChI is InChI=1S/C12H20O4.Sn/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2;/h7-8H,3-6,9-10H2,1-2H3;/b8-7-;.
What are the key properties of CID 57489595?
CID 57489595 has a molecular weight of 347.00 g/mol, XLogP of 1.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57489595 is sourced from PubChem (CID 57489595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).