sodium;but-2-enedioic acid;hydride;3-penta-1,4-dien-3-yloxypenta-1,4-diene

C14H19NaO5 — CID 173320687

IUPACsodium;but-2-enedioic acid;hydride;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.[H-].[Na+]
InChIInChI=1S/C10H14O.C4H4O4.Na.H/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;;+1;-1
InChIKeyFOFLZGRTJWSJJB-UHFFFAOYSA-N
MW290.29 g/mol
LogP-0.69
Rot. Bonds8

About sodium;but-2-enedioic acid;hydride;3-penta-1,4-dien-3-yloxypenta-1,4-diene

sodium;but-2-enedioic acid;hydride;3-penta-1,4-dien-3-yloxypenta-1,4-diene (PubChem CID 173320687) has the molecular formula C14H19NaO5 and a molecular weight of 290.29 g/mol. Its IUPAC name is sodium;but-2-enedioic acid;hydride;3-penta-1,4-dien-3-yloxypenta-1,4-diene.

Molecular Properties

Compound Namesodium;but-2-enedioic acid;hydride;3-penta-1,4-dien-3-yloxypenta-1,4-diene
PubChem CID173320687
Molecular FormulaC14H19NaO5
Molecular Weight290.29 g/mol
Exact Mass290.11
IUPAC Namesodium;but-2-enedioic acid;hydride;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.[H-].[Na+]
InChIInChI=1S/C10H14O.C4H4O4.Na.H/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;;+1;-1
InChIKeyFOFLZGRTJWSJJB-UHFFFAOYSA-N
XLogP-0.69
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

calcium;but-2-enedioate;3-penta-1,4-dien-3-yloxypenta-1,4-diene
CID 173320715
sodium;(Z)-but-2-enedioic acid;hydride;lanthanum
CID 174878095
sodium;(Z)-but-2-enedioic acid;ethene
CID 54602803
calcium;(Z)-but-2-enedioic acid;hydride;prop-2-enoic acid
CID 175078165
(E)-but-2-enedioic acid;formaldehyde
CID 88669172
(E)-but-2-enedioic acid;molecular chlorine
CID 170566018
calcium;(Z)-but-2-enedioic acid;hydride;prop-1-ene
CID 174748492
(E)-but-2-enedioic acid;ethenoxyethene
CID 87702747
disodium;but-2-enedioic acid;hydride;prop-2-enamide;prop-2-enoic acid
CID 173333489
(Z)-but-2-enedioic acid;ethene;ethenoxyethene
CID 173139287
but-1-ene;(Z)-but-2-enedioic acid
CID 88615133
(E)-but-2-enedioic acid;formic acid
CID 87892293

Frequently Asked Questions

What is the IUPAC name of sodium;but-2-enedioic acid;hydride;3-penta-1,4-dien-3-yloxypenta-1,4-diene?
The IUPAC name of sodium;but-2-enedioic acid;hydride;3-penta-1,4-dien-3-yloxypenta-1,4-diene (CID 173320687) is sodium;but-2-enedioic acid;hydride;3-penta-1,4-dien-3-yloxypenta-1,4-diene.
What is the SMILES notation for sodium;but-2-enedioic acid;hydride;3-penta-1,4-dien-3-yloxypenta-1,4-diene?
The canonical SMILES for sodium;but-2-enedioic acid;hydride;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.[H-].[Na+].
What is the InChIKey of sodium;but-2-enedioic acid;hydride;3-penta-1,4-dien-3-yloxypenta-1,4-diene?
The InChIKey is FOFLZGRTJWSJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O.C4H4O4.Na.H/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;;+1;-1.
What are the key properties of sodium;but-2-enedioic acid;hydride;3-penta-1,4-dien-3-yloxypenta-1,4-diene?
sodium;but-2-enedioic acid;hydride;3-penta-1,4-dien-3-yloxypenta-1,4-diene has a molecular weight of 290.29 g/mol, XLogP of -0.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;but-2-enedioic acid;hydride;3-penta-1,4-dien-3-yloxypenta-1,4-diene is sourced from PubChem (CID 173320687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).