calcium;1,2-bis(ethenyl)benzene;bis(2-methylprop-2-enoate)

C18H20CaO4 — CID 161431336

IUPACcalcium;1,2-bis(ethenyl)benzene;bis(2-methylprop-2-enoate)
SMILESC=C(C)C(=O)[O-].C=C(C)C(=O)[O-].C=Cc1ccccc1C=C.[Ca+2]
InChIInChI=1S/C10H10.2C4H6O2.Ca/c1-3-9-7-5-6-8-10(9)4-2;2*1-3(2)4(5)6;/h3-8H,1-2H2;2*1H2,2H3,(H,5,6);/q;;;+2/p-2
InChIKeyVYAYRYHTAYIMJN-UHFFFAOYSA-L
MW340.43 g/mol
LogP1.22
Rot. Bonds4

About calcium;1,2-bis(ethenyl)benzene;bis(2-methylprop-2-enoate)

calcium;1,2-bis(ethenyl)benzene;bis(2-methylprop-2-enoate) (PubChem CID 161431336) has the molecular formula C18H20CaO4 and a molecular weight of 340.43 g/mol. Its IUPAC name is calcium;1,2-bis(ethenyl)benzene;bis(2-methylprop-2-enoate).

Molecular Properties

Compound Namecalcium;1,2-bis(ethenyl)benzene;bis(2-methylprop-2-enoate)
PubChem CID161431336
Molecular FormulaC18H20CaO4
Molecular Weight340.43 g/mol
Exact Mass340.10
IUPAC Namecalcium;1,2-bis(ethenyl)benzene;bis(2-methylprop-2-enoate)
SMILESC=C(C)C(=O)[O-].C=C(C)C(=O)[O-].C=Cc1ccccc1C=C.[Ca+2]
InChIInChI=1S/C10H10.2C4H6O2.Ca/c1-3-9-7-5-6-8-10(9)4-2;2*1-3(2)4(5)6;/h3-8H,1-2H2;2*1H2,2H3,(H,5,6);/q;;;+2/p-2
InChIKeyVYAYRYHTAYIMJN-UHFFFAOYSA-L
XLogP1.22
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 159564409
CID 159564409
1,2-bis(ethenyl)benzene;2-methylprop-2-enamide
CID 70531006
sodium;2-methylprop-2-enoate;styrene
CID 67136540
1,2-bis(ethenyl)benzene;2-methylbuta-1,3-diene
CID 6454102
(2-ethenylphenyl) 2-methylprop-2-enoate
CID 19607397
hexakis(2-methylprop-2-enoate);molybdenum
CID 173015670
buta-1,3-diene;1-ethenyl-2-methylbenzene;2-methylprop-2-enoic acid
CID 175445378
CID 67878092
CID 67878092
calcium;2-methylprop-2-enoate;chloride
CID 174912380
1,2-bis(ethenyl)benzene;platinum
CID 175428021
CID 173313975
CID 173313975
sodium 2-ethenylbenzoate
CID 23721872

Frequently Asked Questions

What is the IUPAC name of calcium;1,2-bis(ethenyl)benzene;bis(2-methylprop-2-enoate)?
The IUPAC name of calcium;1,2-bis(ethenyl)benzene;bis(2-methylprop-2-enoate) (CID 161431336) is calcium;1,2-bis(ethenyl)benzene;bis(2-methylprop-2-enoate).
What is the SMILES notation for calcium;1,2-bis(ethenyl)benzene;bis(2-methylprop-2-enoate)?
The canonical SMILES for calcium;1,2-bis(ethenyl)benzene;bis(2-methylprop-2-enoate) is C=C(C)C(=O)[O-].C=C(C)C(=O)[O-].C=Cc1ccccc1C=C.[Ca+2].
What is the InChIKey of calcium;1,2-bis(ethenyl)benzene;bis(2-methylprop-2-enoate)?
The InChIKey is VYAYRYHTAYIMJN-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H10.2C4H6O2.Ca/c1-3-9-7-5-6-8-10(9)4-2;2*1-3(2)4(5)6;/h3-8H,1-2H2;2*1H2,2H3,(H,5,6);/q;;;+2/p-2.
What are the key properties of calcium;1,2-bis(ethenyl)benzene;bis(2-methylprop-2-enoate)?
calcium;1,2-bis(ethenyl)benzene;bis(2-methylprop-2-enoate) has a molecular weight of 340.43 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;1,2-bis(ethenyl)benzene;bis(2-methylprop-2-enoate) is sourced from PubChem (CID 161431336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).