calcium;but-2-enedioate;3-penta-1,4-dien-3-yloxypenta-1,4-diene

C14H16CaO5 — CID 173320715

IUPACcalcium;but-2-enedioate;3-penta-1,4-dien-3-yloxypenta-1,4-diene
SMILESC=CC(C=C)OC(C=C)C=C.O=C([O-])C=CC(=O)[O-].[Ca+2]
InChIInChI=1S/C10H14O.C4H4O4.Ca/c1-5-9(6-2)11-10(7-3)8-4;5-3(6)1-2-4(7)8;/h5-10H,1-4H2;1-2H,(H,5,6)(H,7,8);/q;;+2/p-2
InChIKeyIIQCPRLRHNHBCZ-UHFFFAOYSA-L
MW304.36 g/mol
LogP-0.85
Rot. Bonds8

About calcium;but-2-enedioate;3-penta-1,4-dien-3-yloxypenta-1,4-diene

calcium;but-2-enedioate;3-penta-1,4-dien-3-yloxypenta-1,4-diene (PubChem CID 173320715) has the molecular formula C14H16CaO5 and a molecular weight of 304.36 g/mol. Its IUPAC name is calcium;but-2-enedioate;3-penta-1,4-dien-3-yloxypenta-1,4-diene.

Molecular Properties

Compound Namecalcium;but-2-enedioate;3-penta-1,4-dien-3-yloxypenta-1,4-diene
PubChem CID173320715
Molecular FormulaC14H16CaO5
Molecular Weight304.36 g/mol
Exact Mass304.06
IUPAC Namecalcium;but-2-enedioate;3-penta-1,4-dien-3-yloxypenta-1,4-diene
SMILESC=CC(C=C)OC(C=C)C=C.O=C([O-])C=CC(=O)[O-].[Ca+2]
InChIInChI=1S/C10H14O.C4H4O4.Ca/c1-5-9(6-2)11-10(7-3)8-4;5-3(6)1-2-4(7)8;/h5-10H,1-4H2;1-2H,(H,5,6)(H,7,8);/q;;+2/p-2
InChIKeyIIQCPRLRHNHBCZ-UHFFFAOYSA-L
XLogP-0.85
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 5-0.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dicalcium bis((Z)-but-2-enedioate)
CID 160931000
sodium;but-2-enedioic acid;hydride;3-penta-1,4-dien-3-yloxypenta-1,4-diene
CID 173320687
calcium;but-2-enedioate;trihydrate
CID 74057853
(E)-but-2-enedioate
CID 5460307
dicalcium;disodium;(Z)-but-2-enedioate;hydride;methoxyethene
CID 173339748
dialuminum;tris((Z)-but-2-enedioate);ethene
CID 175091184
but-2-enedioate;manganese(2+)
CID 57354505
disodium;(Z)-but-2-enedioate
CID 6364608
bis((Z)-but-2-enedioate);copper
CID 172736667
beryllium (Z)-but-2-enedioate
CID 140577680
tris((E)-but-2-enedioate);bis(ytterbium(3+))
CID 158085240
tris((Z)-but-2-enedioate);neodymium
CID 139595444

Frequently Asked Questions

What is the IUPAC name of calcium;but-2-enedioate;3-penta-1,4-dien-3-yloxypenta-1,4-diene?
The IUPAC name of calcium;but-2-enedioate;3-penta-1,4-dien-3-yloxypenta-1,4-diene (CID 173320715) is calcium;but-2-enedioate;3-penta-1,4-dien-3-yloxypenta-1,4-diene.
What is the SMILES notation for calcium;but-2-enedioate;3-penta-1,4-dien-3-yloxypenta-1,4-diene?
The canonical SMILES for calcium;but-2-enedioate;3-penta-1,4-dien-3-yloxypenta-1,4-diene is C=CC(C=C)OC(C=C)C=C.O=C([O-])C=CC(=O)[O-].[Ca+2].
What is the InChIKey of calcium;but-2-enedioate;3-penta-1,4-dien-3-yloxypenta-1,4-diene?
The InChIKey is IIQCPRLRHNHBCZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H14O.C4H4O4.Ca/c1-5-9(6-2)11-10(7-3)8-4;5-3(6)1-2-4(7)8;/h5-10H,1-4H2;1-2H,(H,5,6)(H,7,8);/q;;+2/p-2.
What are the key properties of calcium;but-2-enedioate;3-penta-1,4-dien-3-yloxypenta-1,4-diene?
calcium;but-2-enedioate;3-penta-1,4-dien-3-yloxypenta-1,4-diene has a molecular weight of 304.36 g/mol, XLogP of -0.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;but-2-enedioate;3-penta-1,4-dien-3-yloxypenta-1,4-diene is sourced from PubChem (CID 173320715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).