CID 101096124

C12H22HgO3 — CID 101096124

IUPAC—
SMILESCC(=O)[O-].C[C@H]1CCCC[C]1C(C)(C)O.[Hg+]
InChIInChI=1S/C10H19O.C2H4O2.Hg/c1-8-6-4-5-7-9(8)10(2,3)11;1-2(3)4;/h8,11H,4-7H2,1-3H3;1H3,(H,3,4);/q;;+1/p-1/t8-;;/m0../s1
InChIKeyCSZQPWBXSDPNKO-JZGIKJSDSA-M
MW414.90 g/mol
LogP1.30
Rot. Bonds1

About CID 101096124

CID 101096124 (PubChem CID 101096124) has the molecular formula C12H22HgO3 and a molecular weight of 414.90 g/mol.

Molecular Properties

Compound NameCID 101096124
PubChem CID101096124
Molecular FormulaC12H22HgO3
Molecular Weight414.90 g/mol
Exact Mass416.13
IUPAC Name—
SMILESCC(=O)[O-].C[C@H]1CCCC[C]1C(C)(C)O.[Hg+]
InChIInChI=1S/C10H19O.C2H4O2.Hg/c1-8-6-4-5-7-9(8)10(2,3)11;1-2(3)4;/h8,11H,4-7H2,1-3H3;1H3,(H,3,4);/q;;+1/p-1/t8-;;/m0../s1
InChIKeyCSZQPWBXSDPNKO-JZGIKJSDSA-M
XLogP1.30
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.90
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 101096124?
The IUPAC name of CID 101096124 (CID 101096124) is not available.
What is the SMILES notation for CID 101096124?
The canonical SMILES for CID 101096124 is CC(=O)[O-].C[C@H]1CCCC[C]1C(C)(C)O.[Hg+].
What is the InChIKey of CID 101096124?
The InChIKey is CSZQPWBXSDPNKO-JZGIKJSDSA-M. The full InChI is InChI=1S/C10H19O.C2H4O2.Hg/c1-8-6-4-5-7-9(8)10(2,3)11;1-2(3)4;/h8,11H,4-7H2,1-3H3;1H3,(H,3,4);/q;;+1/p-1/t8-;;/m0../s1.
What are the key properties of CID 101096124?
CID 101096124 has a molecular weight of 414.90 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101096124 is sourced from PubChem (CID 101096124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).