[(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury

C12H17HgO2 — CID 10029226

IUPAC[(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury
SMILESCCCCC1=CC(=O)/C(=C\[Hg])C1(C)OC
InChIInChI=1S/C12H17O2.Hg/c1-5-6-7-10-8-11(13)9(2)12(10,3)14-4;/h2,8H,5-7H2,1,3-4H3;
InChIKeyBAECDGHWIIYMBW-UHFFFAOYSA-N
MW393.86 g/mol
LogP2.52
Rot. Bonds4

About [(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury

[(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury (PubChem CID 10029226) has the molecular formula C12H17HgO2 and a molecular weight of 393.86 g/mol. Its IUPAC name is [(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury.

Molecular Properties

Compound Name[(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury
PubChem CID10029226
Molecular FormulaC12H17HgO2
Molecular Weight393.86 g/mol
Exact Mass395.09
IUPAC Name[(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury
SMILESCCCCC1=CC(=O)/C(=C\[Hg])C1(C)OC
InChIInChI=1S/C12H17O2.Hg/c1-5-6-7-10-8-11(13)9(2)12(10,3)14-4;/h2,8H,5-7H2,1,3-4H3;
InChIKeyBAECDGHWIIYMBW-UHFFFAOYSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.86
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

14-Methoxytricyclo[10.3.1.01,14]hexadec-12-en-16-one
CID 11277022
4-Butyl-4-methoxy-2-methylcyclohex-2-en-1-one
CID 134922463
4-Butyl-4-methoxy-3-methylcyclohex-2-en-1-one
CID 134987218
2-(Cyclohexen-1-yl)-4-methoxy-4-methylcyclopent-2-en-1-one
CID 139248711
4-Hept-1-ynyl-4-methoxy-2-pentylcyclopent-2-en-1-one
CID 139248714
[(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury;2,2,2-trifluoroacetic acid
CID 10029225
[(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury
CID 16686221
[(Z)-(3-butyl-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury
CID 16686385
[(1Z)-1-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)ethyl]-(2,2,2-trifluoroacetyl)oxymercury
CID 16686542
(5Z)-4-methoxy-2,3,4-trimethyl-5-oct-1-en-4-ylidenecyclopent-2-en-1-one
CID 9992899
(5Z)-4-methoxy-2,3,4-trimethyl-5-[(E)-non-2-en-5-ylidene]cyclopent-2-en-1-one
CID 10401246
(5Z)-5-dodec-1-en-4-ylidene-4-methoxy-2,3,4-trimethylcyclopent-2-en-1-one
CID 10403621

Frequently Asked Questions

What is the IUPAC name of [(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury?
The IUPAC name of [(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury (CID 10029226) is [(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury.
What is the SMILES notation for [(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury?
The canonical SMILES for [(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury is CCCCC1=CC(=O)/C(=C\[Hg])C1(C)OC.
What is the InChIKey of [(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury?
The InChIKey is BAECDGHWIIYMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17O2.Hg/c1-5-6-7-10-8-11(13)9(2)12(10,3)14-4;/h2,8H,5-7H2,1,3-4H3;.
What are the key properties of [(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury?
[(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury has a molecular weight of 393.86 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury is sourced from PubChem (CID 10029226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).