chloro-[(1S)-3-(3-hydroxypropyl)-2,2,4-trimethylcyclohex-3-en-1-yl]mercury

C12H21ClHgO — CID 135075604

IUPACchloro-[(1S)-3-(3-hydroxypropyl)-2,2,4-trimethylcyclohex-3-en-1-yl]mercury
SMILESCC1=C(CCCO)C(C)(C)[C@@H]([Hg]Cl)CC1
InChIInChI=1S/C12H21O.ClH.Hg/c1-10-6-4-8-12(2,3)11(10)7-5-9-13;;/h8,13H,4-7,9H2,1-3H3;1H;/q;;+1/p-1
InChIKeyBOEPGFZWGGSHNO-UHFFFAOYSA-M
MW417.34 g/mol
LogP3.92
Rot. Bonds4

About chloro-[(1S)-3-(3-hydroxypropyl)-2,2,4-trimethylcyclohex-3-en-1-yl]mercury

chloro-[(1S)-3-(3-hydroxypropyl)-2,2,4-trimethylcyclohex-3-en-1-yl]mercury (PubChem CID 135075604) has the molecular formula C12H21ClHgO and a molecular weight of 417.34 g/mol. Its IUPAC name is chloro-[(1S)-3-(3-hydroxypropyl)-2,2,4-trimethylcyclohex-3-en-1-yl]mercury.

Molecular Properties

Compound Namechloro-[(1S)-3-(3-hydroxypropyl)-2,2,4-trimethylcyclohex-3-en-1-yl]mercury
PubChem CID135075604
Molecular FormulaC12H21ClHgO
Molecular Weight417.34 g/mol
Exact Mass418.10
IUPAC Namechloro-[(1S)-3-(3-hydroxypropyl)-2,2,4-trimethylcyclohex-3-en-1-yl]mercury
SMILESCC1=C(CCCO)C(C)(C)[C@@H]([Hg]Cl)CC1
InChIInChI=1S/C12H21O.ClH.Hg/c1-10-6-4-8-12(2,3)11(10)7-5-9-13;;/h8,13H,4-7,9H2,1-3H3;1H;/q;;+1/p-1
InChIKeyBOEPGFZWGGSHNO-UHFFFAOYSA-M
XLogP3.92
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloro-[(1S)-3-(3-hydroxypropyl)-2,2,4-trimethylcyclohex-3-en-1-yl]mercury?
The IUPAC name of chloro-[(1S)-3-(3-hydroxypropyl)-2,2,4-trimethylcyclohex-3-en-1-yl]mercury (CID 135075604) is chloro-[(1S)-3-(3-hydroxypropyl)-2,2,4-trimethylcyclohex-3-en-1-yl]mercury.
What is the SMILES notation for chloro-[(1S)-3-(3-hydroxypropyl)-2,2,4-trimethylcyclohex-3-en-1-yl]mercury?
The canonical SMILES for chloro-[(1S)-3-(3-hydroxypropyl)-2,2,4-trimethylcyclohex-3-en-1-yl]mercury is CC1=C(CCCO)C(C)(C)[C@@H]([Hg]Cl)CC1.
What is the InChIKey of chloro-[(1S)-3-(3-hydroxypropyl)-2,2,4-trimethylcyclohex-3-en-1-yl]mercury?
The InChIKey is BOEPGFZWGGSHNO-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H21O.ClH.Hg/c1-10-6-4-8-12(2,3)11(10)7-5-9-13;;/h8,13H,4-7,9H2,1-3H3;1H;/q;;+1/p-1.
What are the key properties of chloro-[(1S)-3-(3-hydroxypropyl)-2,2,4-trimethylcyclohex-3-en-1-yl]mercury?
chloro-[(1S)-3-(3-hydroxypropyl)-2,2,4-trimethylcyclohex-3-en-1-yl]mercury has a molecular weight of 417.34 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[(1S)-3-(3-hydroxypropyl)-2,2,4-trimethylcyclohex-3-en-1-yl]mercury is sourced from PubChem (CID 135075604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).