CID 100954615

C18H25ClHgO5 — CID 100954615

IUPAC—
SMILES[Cl-].[Hg+].[O]C1=C[C@]2(CCCO2)[C@]2(CCCO2)[C@@]2(CCCO2)[C@@]12CCCO2
InChIInChI=1S/C18H25O5.ClH.Hg/c19-14-13-15(5-1-9-20-15)17(7-3-11-22-17)18(8-4-12-23-18)16(14)6-2-10-21-16;;/h13H,1-12H2;1H;/q;;+1/p-1/t15-,16-,17-,18-;;/m1../s1
InChIKeyIDTKMYBFYALSFP-CORTZTAESA-M
MW557.44 g/mol
LogP-0.49
Rot. Bonds

About CID 100954615

CID 100954615 (PubChem CID 100954615) has the molecular formula C18H25ClHgO5 and a molecular weight of 557.44 g/mol.

Molecular Properties

Compound NameCID 100954615
PubChem CID100954615
Molecular FormulaC18H25ClHgO5
Molecular Weight557.44 g/mol
Exact Mass558.11
IUPAC Name—
SMILES[Cl-].[Hg+].[O]C1=C[C@]2(CCCO2)[C@]2(CCCO2)[C@@]2(CCCO2)[C@@]12CCCO2
InChIInChI=1S/C18H25O5.ClH.Hg/c19-14-13-15(5-1-9-20-15)17(7-3-11-22-17)18(8-4-12-23-18)16(14)6-2-10-21-16;;/h13H,1-12H2;1H;/q;;+1/p-1/t15-,16-,17-,18-;;/m1../s1
InChIKeyIDTKMYBFYALSFP-CORTZTAESA-M
XLogP-0.49
TPSA56.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.44
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 100954615?
The IUPAC name of CID 100954615 (CID 100954615) is not available.
What is the SMILES notation for CID 100954615?
The canonical SMILES for CID 100954615 is [Cl-].[Hg+].[O]C1=C[C@]2(CCCO2)[C@]2(CCCO2)[C@@]2(CCCO2)[C@@]12CCCO2.
What is the InChIKey of CID 100954615?
The InChIKey is IDTKMYBFYALSFP-CORTZTAESA-M. The full InChI is InChI=1S/C18H25O5.ClH.Hg/c19-14-13-15(5-1-9-20-15)17(7-3-11-22-17)18(8-4-12-23-18)16(14)6-2-10-21-16;;/h13H,1-12H2;1H;/q;;+1/p-1/t15-,16-,17-,18-;;/m1../s1.
What are the key properties of CID 100954615?
CID 100954615 has a molecular weight of 557.44 g/mol, XLogP of -0.49, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 100954615 is sourced from PubChem (CID 100954615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).