[(Z)-[3-(4-hydroxybutyl)-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene]methyl]mercury

C13H19HgO3 — CID 10052909

IUPAC[(Z)-[3-(4-hydroxybutyl)-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene]methyl]mercury
SMILESCOC1(C)C(CCCCO)=C(C)C(=O)/C1=C\[Hg]
InChIInChI=1S/C13H19O3.Hg/c1-9-11(7-5-6-8-14)13(3,16-4)10(2)12(9)15;/h2,14H,5-8H2,1,3-4H3;
InChIKeyXWZCCECKSSGWBA-UHFFFAOYSA-N
MW423.88 g/mol
LogP1.88
Rot. Bonds5

About [(Z)-[3-(4-hydroxybutyl)-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene]methyl]mercury

[(Z)-[3-(4-hydroxybutyl)-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene]methyl]mercury (PubChem CID 10052909) has the molecular formula C13H19HgO3 and a molecular weight of 423.88 g/mol. Its IUPAC name is [(Z)-[3-(4-hydroxybutyl)-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene]methyl]mercury.

Molecular Properties

Compound Name[(Z)-[3-(4-hydroxybutyl)-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene]methyl]mercury
PubChem CID10052909
Molecular FormulaC13H19HgO3
Molecular Weight423.88 g/mol
Exact Mass425.10
IUPAC Name[(Z)-[3-(4-hydroxybutyl)-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene]methyl]mercury
SMILESCOC1(C)C(CCCCO)=C(C)C(=O)/C1=C\[Hg]
InChIInChI=1S/C13H19O3.Hg/c1-9-11(7-5-6-8-14)13(3,16-4)10(2)12(9)15;/h2,14H,5-8H2,1,3-4H3;
InChIKeyXWZCCECKSSGWBA-UHFFFAOYSA-N
XLogP1.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.88
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-hydroxy-2,3-dimethyl-5-methylidene-4-pentylcyclopent-2-en-1-one
CID 155549594
(4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one
CID 132520339
[(Z)-[3-(4-hydroxybutyl)-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene]methyl]mercury;2,2,2-trifluoroacetic acid
CID 10052908
[(Z)-[3-(4-hydroxybutyl)-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene]methyl]-(2,2,2-trifluoroacetyl)oxymercury
CID 16686255
2-Ethyl-7-(3-methoxy-5-oxocyclopenten-1-yl)heptanoic acid
CID 54141356
3-Butyl-4-methoxy-4-methyl-5-methylidenecyclopent-2-en-1-one
CID 9997053
Chloropalladium(1+);5-methanidylidene-4-methoxy-2,4-dimethyl-3-octylcyclopent-2-en-1-one
CID 10024221
4-Methoxy-2,4-dimethyl-5-methylidene-3-octylcyclopent-2-en-1-one
CID 10024222
[(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury
CID 10029226
[(Z)-(2-methoxy-2,4-dimethyl-3-octyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury
CID 10031071
3-Butyl-5-methanidylidene-4-methoxy-2,4-dimethylcyclopent-2-en-1-one;chloropalladium(1+)
CID 10043388
3-Butyl-4-methoxy-2,4-dimethyl-5-methylidenecyclopent-2-en-1-one
CID 10043389

Frequently Asked Questions

What is the IUPAC name of [(Z)-[3-(4-hydroxybutyl)-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene]methyl]mercury?
The IUPAC name of [(Z)-[3-(4-hydroxybutyl)-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene]methyl]mercury (CID 10052909) is [(Z)-[3-(4-hydroxybutyl)-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene]methyl]mercury.
What is the SMILES notation for [(Z)-[3-(4-hydroxybutyl)-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene]methyl]mercury?
The canonical SMILES for [(Z)-[3-(4-hydroxybutyl)-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene]methyl]mercury is COC1(C)C(CCCCO)=C(C)C(=O)/C1=C\[Hg].
What is the InChIKey of [(Z)-[3-(4-hydroxybutyl)-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene]methyl]mercury?
The InChIKey is XWZCCECKSSGWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19O3.Hg/c1-9-11(7-5-6-8-14)13(3,16-4)10(2)12(9)15;/h2,14H,5-8H2,1,3-4H3;.
What are the key properties of [(Z)-[3-(4-hydroxybutyl)-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene]methyl]mercury?
[(Z)-[3-(4-hydroxybutyl)-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene]methyl]mercury has a molecular weight of 423.88 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[3-(4-hydroxybutyl)-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene]methyl]mercury is sourced from PubChem (CID 10052909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).