[3-(2-acetyloxyethyl)-2,2,4-trimethylcyclohex-3-en-1-yl]-chloromercury

C13H21ClHgO2 — CID 11059332

IUPAC[3-(2-acetyloxyethyl)-2,2,4-trimethylcyclohex-3-en-1-yl]-chloromercury
SMILESCC(=O)OCCC1=C(C)CCC([Hg]Cl)C1(C)C
InChIInChI=1S/C13H21O2.ClH.Hg/c1-10-6-5-8-13(3,4)12(10)7-9-15-11(2)14;;/h8H,5-7,9H2,1-4H3;1H;/q;;+1/p-1
InChIKeyIEXWEOLXNSETAB-UHFFFAOYSA-M
MW445.35 g/mol
LogP4.10
Rot. Bonds4

About [3-(2-acetyloxyethyl)-2,2,4-trimethylcyclohex-3-en-1-yl]-chloromercury

[3-(2-acetyloxyethyl)-2,2,4-trimethylcyclohex-3-en-1-yl]-chloromercury (PubChem CID 11059332) has the molecular formula C13H21ClHgO2 and a molecular weight of 445.35 g/mol. Its IUPAC name is [3-(2-acetyloxyethyl)-2,2,4-trimethylcyclohex-3-en-1-yl]-chloromercury.

Molecular Properties

Compound Name[3-(2-acetyloxyethyl)-2,2,4-trimethylcyclohex-3-en-1-yl]-chloromercury
PubChem CID11059332
Molecular FormulaC13H21ClHgO2
Molecular Weight445.35 g/mol
Exact Mass446.09
IUPAC Name[3-(2-acetyloxyethyl)-2,2,4-trimethylcyclohex-3-en-1-yl]-chloromercury
SMILESCC(=O)OCCC1=C(C)CCC([Hg]Cl)C1(C)C
InChIInChI=1S/C13H21O2.ClH.Hg/c1-10-6-5-8-13(3,4)12(10)7-9-15-11(2)14;;/h8H,5-7,9H2,1-4H3;1H;/q;;+1/p-1
InChIKeyIEXWEOLXNSETAB-UHFFFAOYSA-M
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6,6-Trimethylcyclohexenemethyl acetate
CID 524247
2-(4-Prop-1-en-2-ylcyclohexen-1-yl)ethyl acetate
CID 15225986
1-Methyl-3-(2,6,6-trimethyl-1-cyclohexen-1-yl)propyl acetate
CID 586024
1-(12-Acetoxydodecyl)-2,6,6-trimethyl-1-cyclohexene
CID 21999134
2-(2,6,6-Trimethyl-5-oxocyclohexen-1-yl)ethyl acetate
CID 10911196
4-(Acetoxyethyl)-3-carene
CID 129809149
2-t-Pentylcyclohexenol acetate
CID 129821220
Octahydro-8,8-dimethylnaphthalene-2-methyl acetate
CID 3022557
Octahydro-5,5-dimethylnaphthalene-2-methyl acetate
CID 3022558
Octahydro-5,5-dimethylnaphthalene-1-methyl acetate
CID 3022927
Octahydro-8,8-dimethylnaphthalene-1-methyl acetate
CID 3023010
Ethyl 2-(2,6,6-trimethylcyclohexen-1-yl)acetate
CID 13296585

Frequently Asked Questions

What is the IUPAC name of [3-(2-acetyloxyethyl)-2,2,4-trimethylcyclohex-3-en-1-yl]-chloromercury?
The IUPAC name of [3-(2-acetyloxyethyl)-2,2,4-trimethylcyclohex-3-en-1-yl]-chloromercury (CID 11059332) is [3-(2-acetyloxyethyl)-2,2,4-trimethylcyclohex-3-en-1-yl]-chloromercury.
What is the SMILES notation for [3-(2-acetyloxyethyl)-2,2,4-trimethylcyclohex-3-en-1-yl]-chloromercury?
The canonical SMILES for [3-(2-acetyloxyethyl)-2,2,4-trimethylcyclohex-3-en-1-yl]-chloromercury is CC(=O)OCCC1=C(C)CCC([Hg]Cl)C1(C)C.
What is the InChIKey of [3-(2-acetyloxyethyl)-2,2,4-trimethylcyclohex-3-en-1-yl]-chloromercury?
The InChIKey is IEXWEOLXNSETAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H21O2.ClH.Hg/c1-10-6-5-8-13(3,4)12(10)7-9-15-11(2)14;;/h8H,5-7,9H2,1-4H3;1H;/q;;+1/p-1.
What are the key properties of [3-(2-acetyloxyethyl)-2,2,4-trimethylcyclohex-3-en-1-yl]-chloromercury?
[3-(2-acetyloxyethyl)-2,2,4-trimethylcyclohex-3-en-1-yl]-chloromercury has a molecular weight of 445.35 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-acetyloxyethyl)-2,2,4-trimethylcyclohex-3-en-1-yl]-chloromercury is sourced from PubChem (CID 11059332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).