magnesium;cyclopentanone;ethene;4-ethenylbenzoyl chloride;(1-ethenylcyclopentyl) 4-ethenylbenzoate;chloride

C32H36Cl2MgO4 — CID 163876850

IUPACmagnesium;cyclopentanone;ethene;4-ethenylbenzoyl chloride;(1-ethenylcyclopentyl) 4-ethenylbenzoate;chloride
SMILESC=Cc1ccc(C(=O)Cl)cc1.C=Cc1ccc(C(=O)OC2(C=C)CCCC2)cc1.O=C1CCCC1.[Cl-].[H][C-]=C.[Mg+2]
InChIInChI=1S/C16H18O2.C9H7ClO.C5H8O.C2H3.ClH.Mg/c1-3-13-7-9-14(10-8-13)15(17)18-16(4-2)11-5-6-12-16;1-2-7-3-5-8(6-4-7)9(10)11;6-5-3-1-2-4-5;1-2;;/h3-4,7-10H,1-2,5-6,11-12H2;2-6H,1H2;1-4H2;1H,2H2;1H;/q;;;-1;;+2/p-1
InChIKeyPLGVLFGYXZFPHJ-UHFFFAOYSA-M
MW579.85 g/mol
LogP5.05
Rot. Bonds6

About magnesium;cyclopentanone;ethene;4-ethenylbenzoyl chloride;(1-ethenylcyclopentyl) 4-ethenylbenzoate;chloride

magnesium;cyclopentanone;ethene;4-ethenylbenzoyl chloride;(1-ethenylcyclopentyl) 4-ethenylbenzoate;chloride (PubChem CID 163876850) has the molecular formula C32H36Cl2MgO4 and a molecular weight of 579.85 g/mol. Its IUPAC name is magnesium;cyclopentanone;ethene;4-ethenylbenzoyl chloride;(1-ethenylcyclopentyl) 4-ethenylbenzoate;chloride.

Molecular Properties

Compound Namemagnesium;cyclopentanone;ethene;4-ethenylbenzoyl chloride;(1-ethenylcyclopentyl) 4-ethenylbenzoate;chloride
PubChem CID163876850
Molecular FormulaC32H36Cl2MgO4
Molecular Weight579.85 g/mol
Exact Mass578.18
IUPAC Namemagnesium;cyclopentanone;ethene;4-ethenylbenzoyl chloride;(1-ethenylcyclopentyl) 4-ethenylbenzoate;chloride
SMILESC=Cc1ccc(C(=O)Cl)cc1.C=Cc1ccc(C(=O)OC2(C=C)CCCC2)cc1.O=C1CCCC1.[Cl-].[H][C-]=C.[Mg+2]
InChIInChI=1S/C16H18O2.C9H7ClO.C5H8O.C2H3.ClH.Mg/c1-3-13-7-9-14(10-8-13)15(17)18-16(4-2)11-5-6-12-16;1-2-7-3-5-8(6-4-7)9(10)11;6-5-3-1-2-4-5;1-2;;/h3-4,7-10H,1-2,5-6,11-12H2;2-6H,1H2;1-4H2;1H,2H2;1H;/q;;;-1;;+2/p-1
InChIKeyPLGVLFGYXZFPHJ-UHFFFAOYSA-M
XLogP5.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.85
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-(2-hydroxyphenyl)-2-adamantyl] 4-ethenylbenzoate
CID 177265958
(1-methyl-2,3-dihydroinden-1-yl) 4-ethenylbenzoate
CID 168800146
[2-(4-hydroxyphenyl)-2-adamantyl] 4-ethenylbenzoate
CID 177265951
[2-[(4-ethenylphenyl)methylperoxy]spiro[2.5]octan-6-yl] 4-ethenylbenzoate
CID 59071077
[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-ethenylbenzoate
CID 148841931
[(1S,4S)-4-(4-ethenylbenzoyl)oxy-1,4-dihydroxybutyl] 4-ethenylbenzoate
CID 101349126
1-(1-chloroethenyl)-4-ethenylbenzene
CID 58298786
4-(2-chloroethoxy)butyl 4-ethenylbenzoate
CID 57236268
methyl 4-ethenyl-2-(4-ethenylbenzoyl)oxybenzoate
CID 141024991
1-[(E)-2-chloro-1,2-difluoroethenyl]-4-ethenylbenzene
CID 102248035
(2-methylphenyl) 4-ethenylbenzoate
CID 101047505
5-bromopentyl 4-ethenylbenzoate
CID 54019940

Frequently Asked Questions

What is the IUPAC name of magnesium;cyclopentanone;ethene;4-ethenylbenzoyl chloride;(1-ethenylcyclopentyl) 4-ethenylbenzoate;chloride?
The IUPAC name of magnesium;cyclopentanone;ethene;4-ethenylbenzoyl chloride;(1-ethenylcyclopentyl) 4-ethenylbenzoate;chloride (CID 163876850) is magnesium;cyclopentanone;ethene;4-ethenylbenzoyl chloride;(1-ethenylcyclopentyl) 4-ethenylbenzoate;chloride.
What is the SMILES notation for magnesium;cyclopentanone;ethene;4-ethenylbenzoyl chloride;(1-ethenylcyclopentyl) 4-ethenylbenzoate;chloride?
The canonical SMILES for magnesium;cyclopentanone;ethene;4-ethenylbenzoyl chloride;(1-ethenylcyclopentyl) 4-ethenylbenzoate;chloride is C=Cc1ccc(C(=O)Cl)cc1.C=Cc1ccc(C(=O)OC2(C=C)CCCC2)cc1.O=C1CCCC1.[Cl-].[H][C-]=C.[Mg+2].
What is the InChIKey of magnesium;cyclopentanone;ethene;4-ethenylbenzoyl chloride;(1-ethenylcyclopentyl) 4-ethenylbenzoate;chloride?
The InChIKey is PLGVLFGYXZFPHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18O2.C9H7ClO.C5H8O.C2H3.ClH.Mg/c1-3-13-7-9-14(10-8-13)15(17)18-16(4-2)11-5-6-12-16;1-2-7-3-5-8(6-4-7)9(10)11;6-5-3-1-2-4-5;1-2;;/h3-4,7-10H,1-2,5-6,11-12H2;2-6H,1H2;1-4H2;1H,2H2;1H;/q;;;-1;;+2/p-1.
What are the key properties of magnesium;cyclopentanone;ethene;4-ethenylbenzoyl chloride;(1-ethenylcyclopentyl) 4-ethenylbenzoate;chloride?
magnesium;cyclopentanone;ethene;4-ethenylbenzoyl chloride;(1-ethenylcyclopentyl) 4-ethenylbenzoate;chloride has a molecular weight of 579.85 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;cyclopentanone;ethene;4-ethenylbenzoyl chloride;(1-ethenylcyclopentyl) 4-ethenylbenzoate;chloride is sourced from PubChem (CID 163876850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).