calcium;(Z)-but-2-enedioate;prop-1-en-2-ylbenzene

C13H12CaO4 — CID 174823812

IUPACcalcium;(Z)-but-2-enedioate;prop-1-en-2-ylbenzene
SMILESC=C(C)c1ccccc1.O=C([O-])/C=C\C(=O)[O-].[Ca+2]
InChIInChI=1S/C9H10.C4H4O4.Ca/c1-8(2)9-6-4-3-5-7-9;5-3(6)1-2-4(7)8;/h3-7H,1H2,2H3;1-2H,(H,5,6)(H,7,8);/q;;+2/p-2/b;2-1-;
InChIKeyDBSFQMHJWRYMFC-FJOGWHKWSA-L
MW272.31 g/mol
LogP-0.62
Rot. Bonds3

About calcium;(Z)-but-2-enedioate;prop-1-en-2-ylbenzene

calcium;(Z)-but-2-enedioate;prop-1-en-2-ylbenzene (PubChem CID 174823812) has the molecular formula C13H12CaO4 and a molecular weight of 272.31 g/mol. Its IUPAC name is calcium;(Z)-but-2-enedioate;prop-1-en-2-ylbenzene.

Molecular Properties

Compound Namecalcium;(Z)-but-2-enedioate;prop-1-en-2-ylbenzene
PubChem CID174823812
Molecular FormulaC13H12CaO4
Molecular Weight272.31 g/mol
Exact Mass272.04
IUPAC Namecalcium;(Z)-but-2-enedioate;prop-1-en-2-ylbenzene
SMILESC=C(C)c1ccccc1.O=C([O-])/C=C\C(=O)[O-].[Ca+2]
InChIInChI=1S/C9H10.C4H4O4.Ca/c1-8(2)9-6-4-3-5-7-9;5-3(6)1-2-4(7)8;/h3-7H,1H2,2H3;1-2H,(H,5,6)(H,7,8);/q;;+2/p-2/b;2-1-;
InChIKeyDBSFQMHJWRYMFC-FJOGWHKWSA-L
XLogP-0.62
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 5-0.62
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

prop-1-en-2-ylbenzene;silane
CID 174724970
ethane;tris(prop-1-en-2-ylbenzene)
CID 161299444
dilithium;hydride;tetrakis(prop-1-en-2-ylbenzene)
CID 173210084
ethenamine;prop-1-en-2-ylbenzene
CID 172805831
sodium;prop-2-enoic acid;prop-1-en-2-ylbenzene;styrene
CID 56843857
methyl prop-2-enoate;prop-1-en-2-ylbenzene
CID 18185793
prop-1-en-2-ylbenzene;1,1,2,2-tetrafluoroethene
CID 161134762
ethane;methoxymethane;prop-1-en-2-ylbenzene
CID 160714954
ethane-1,2-diol;prop-1-en-2-ylbenzene
CID 68647860
methane;propane;prop-1-en-2-ylbenzene
CID 145329923
bis(prop-1-en-2-ylbenzene);styrene
CID 157311042
3-phenylbut-2-enoate
CID 6995278

Frequently Asked Questions

What is the IUPAC name of calcium;(Z)-but-2-enedioate;prop-1-en-2-ylbenzene?
The IUPAC name of calcium;(Z)-but-2-enedioate;prop-1-en-2-ylbenzene (CID 174823812) is calcium;(Z)-but-2-enedioate;prop-1-en-2-ylbenzene.
What is the SMILES notation for calcium;(Z)-but-2-enedioate;prop-1-en-2-ylbenzene?
The canonical SMILES for calcium;(Z)-but-2-enedioate;prop-1-en-2-ylbenzene is C=C(C)c1ccccc1.O=C([O-])/C=C\C(=O)[O-].[Ca+2].
What is the InChIKey of calcium;(Z)-but-2-enedioate;prop-1-en-2-ylbenzene?
The InChIKey is DBSFQMHJWRYMFC-FJOGWHKWSA-L. The full InChI is InChI=1S/C9H10.C4H4O4.Ca/c1-8(2)9-6-4-3-5-7-9;5-3(6)1-2-4(7)8;/h3-7H,1H2,2H3;1-2H,(H,5,6)(H,7,8);/q;;+2/p-2/b;2-1-;.
What are the key properties of calcium;(Z)-but-2-enedioate;prop-1-en-2-ylbenzene?
calcium;(Z)-but-2-enedioate;prop-1-en-2-ylbenzene has a molecular weight of 272.31 g/mol, XLogP of -0.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;(Z)-but-2-enedioate;prop-1-en-2-ylbenzene is sourced from PubChem (CID 174823812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).