CID 170847639

C14H26O5Sn — CID 170847639

IUPAC—
SMILESCOC(=O)/C=C\C(=O)[O-].C[O-].[CH2]CCC.[CH2]CCC.[Sn+2]
InChIInChI=1S/C5H6O4.2C4H9.CH3O.Sn/c1-9-5(8)3-2-4(6)7;2*1-3-4-2;1-2;/h2-3H,1H3,(H,6,7);2*1,3-4H2,2H3;1H3;/q;;;-1;+2/p-1/b3-2-;;;;
InChIKeyQCPQCAVMUMCILM-RFTJRDPSSA-M
MW393.07 g/mol
LogP0.30
Rot. Bonds4

About CID 170847639

CID 170847639 (PubChem CID 170847639) has the molecular formula C14H26O5Sn and a molecular weight of 393.07 g/mol.

Molecular Properties

Compound NameCID 170847639
PubChem CID170847639
Molecular FormulaC14H26O5Sn
Molecular Weight393.07 g/mol
Exact Mass394.08
IUPAC Name—
SMILESCOC(=O)/C=C\C(=O)[O-].C[O-].[CH2]CCC.[CH2]CCC.[Sn+2]
InChIInChI=1S/C5H6O4.2C4H9.CH3O.Sn/c1-9-5(8)3-2-4(6)7;2*1-3-4-2;1-2;/h2-3H,1H3,(H,6,7);2*1,3-4H2,2H3;1H3;/q;;;-1;+2/p-1/b3-2-;;;;
InChIKeyQCPQCAVMUMCILM-RFTJRDPSSA-M
XLogP0.30
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.07
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 170847639?
The IUPAC name of CID 170847639 (CID 170847639) is not available.
What is the SMILES notation for CID 170847639?
The canonical SMILES for CID 170847639 is COC(=O)/C=C\C(=O)[O-].C[O-].[CH2]CCC.[CH2]CCC.[Sn+2].
What is the InChIKey of CID 170847639?
The InChIKey is QCPQCAVMUMCILM-RFTJRDPSSA-M. The full InChI is InChI=1S/C5H6O4.2C4H9.CH3O.Sn/c1-9-5(8)3-2-4(6)7;2*1-3-4-2;1-2;/h2-3H,1H3,(H,6,7);2*1,3-4H2,2H3;1H3;/q;;;-1;+2/p-1/b3-2-;;;;.
What are the key properties of CID 170847639?
CID 170847639 has a molecular weight of 393.07 g/mol, XLogP of 0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170847639 is sourced from PubChem (CID 170847639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).