sodium (2Z,4E)-5-(furan-2-yl)-3-methylpenta-2,4-dienoate

C10H9NaO3 — CID 23663722

IUPACsodium (2Z,4E)-5-(furan-2-yl)-3-methylpenta-2,4-dienoate
SMILESCC(=C/C(=O)[O-])/C=C/c1ccco1.[Na+]
InChIInChI=1S/C10H10O3.Na/c1-8(7-10(11)12)4-5-9-3-2-6-13-9;/h2-7H,1H3,(H,11,12);/q;+1/p-1/b5-4+,8-7-;
InChIKeyZRNJGLHRYBLTNI-RSYKRASPSA-M
MW200.17 g/mol
LogP-2.01
Rot. Bonds3

About sodium (2Z,4E)-5-(furan-2-yl)-3-methylpenta-2,4-dienoate

sodium (2Z,4E)-5-(furan-2-yl)-3-methylpenta-2,4-dienoate (PubChem CID 23663722) has the molecular formula C10H9NaO3 and a molecular weight of 200.17 g/mol. Its IUPAC name is sodium (2Z,4E)-5-(furan-2-yl)-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Namesodium (2Z,4E)-5-(furan-2-yl)-3-methylpenta-2,4-dienoate
PubChem CID23663722
Molecular FormulaC10H9NaO3
Molecular Weight200.17 g/mol
Exact Mass200.04
IUPAC Namesodium (2Z,4E)-5-(furan-2-yl)-3-methylpenta-2,4-dienoate
SMILESCC(=C/C(=O)[O-])/C=C/c1ccco1.[Na+]
InChIInChI=1S/C10H10O3.Na/c1-8(7-10(11)12)4-5-9-3-2-6-13-9;/h2-7H,1H3,(H,11,12);/q;+1/p-1/b5-4+,8-7-;
InChIKeyZRNJGLHRYBLTNI-RSYKRASPSA-M
XLogP-2.01
TPSA53.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.17
LogP ≤ 5-2.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (2Z,4E)-5-(furan-2-yl)-3-methylpenta-2,4-dienoate?
The IUPAC name of sodium (2Z,4E)-5-(furan-2-yl)-3-methylpenta-2,4-dienoate (CID 23663722) is sodium (2Z,4E)-5-(furan-2-yl)-3-methylpenta-2,4-dienoate.
What is the SMILES notation for sodium (2Z,4E)-5-(furan-2-yl)-3-methylpenta-2,4-dienoate?
The canonical SMILES for sodium (2Z,4E)-5-(furan-2-yl)-3-methylpenta-2,4-dienoate is CC(=C/C(=O)[O-])/C=C/c1ccco1.[Na+].
What is the InChIKey of sodium (2Z,4E)-5-(furan-2-yl)-3-methylpenta-2,4-dienoate?
The InChIKey is ZRNJGLHRYBLTNI-RSYKRASPSA-M. The full InChI is InChI=1S/C10H10O3.Na/c1-8(7-10(11)12)4-5-9-3-2-6-13-9;/h2-7H,1H3,(H,11,12);/q;+1/p-1/b5-4+,8-7-;.
What are the key properties of sodium (2Z,4E)-5-(furan-2-yl)-3-methylpenta-2,4-dienoate?
sodium (2Z,4E)-5-(furan-2-yl)-3-methylpenta-2,4-dienoate has a molecular weight of 200.17 g/mol, XLogP of -2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2Z,4E)-5-(furan-2-yl)-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 23663722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).