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

C10H10NaO3+ — CID 126478041

IUPACsodium (2Z,4E)-5-(furan-3-yl)-3-methylpenta-2,4-dienoic acid
SMILESCC(=C/C(=O)O)/C=C/c1ccoc1.[Na+]
InChIInChI=1S/C10H10O3.Na/c1-8(6-10(11)12)2-3-9-4-5-13-7-9;/h2-7H,1H3,(H,11,12);/q;+1/b3-2+,8-6-;
InChIKeyPDGOZECFSNGYHA-SQQBPGJXSA-N
MW201.18 g/mol
LogP-0.67
Rot. Bonds3

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

sodium (2Z,4E)-5-(furan-3-yl)-3-methylpenta-2,4-dienoic acid (PubChem CID 126478041) has the molecular formula C10H10NaO3+ and a molecular weight of 201.18 g/mol. Its IUPAC name is sodium (2Z,4E)-5-(furan-3-yl)-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Namesodium (2Z,4E)-5-(furan-3-yl)-3-methylpenta-2,4-dienoic acid
PubChem CID126478041
Molecular FormulaC10H10NaO3+
Molecular Weight201.18 g/mol
Exact Mass201.05
IUPAC Namesodium (2Z,4E)-5-(furan-3-yl)-3-methylpenta-2,4-dienoic acid
SMILESCC(=C/C(=O)O)/C=C/c1ccoc1.[Na+]
InChIInChI=1S/C10H10O3.Na/c1-8(6-10(11)12)2-3-9-4-5-13-7-9;/h2-7H,1H3,(H,11,12);/q;+1/b3-2+,8-6-;
InChIKeyPDGOZECFSNGYHA-SQQBPGJXSA-N
XLogP-0.67
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-3-yl)-3-methylpenta-2,4-dienoic acid?
The IUPAC name of sodium (2Z,4E)-5-(furan-3-yl)-3-methylpenta-2,4-dienoic acid (CID 126478041) is sodium (2Z,4E)-5-(furan-3-yl)-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for sodium (2Z,4E)-5-(furan-3-yl)-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for sodium (2Z,4E)-5-(furan-3-yl)-3-methylpenta-2,4-dienoic acid is CC(=C/C(=O)O)/C=C/c1ccoc1.[Na+].
What is the InChIKey of sodium (2Z,4E)-5-(furan-3-yl)-3-methylpenta-2,4-dienoic acid?
The InChIKey is PDGOZECFSNGYHA-SQQBPGJXSA-N. The full InChI is InChI=1S/C10H10O3.Na/c1-8(6-10(11)12)2-3-9-4-5-13-7-9;/h2-7H,1H3,(H,11,12);/q;+1/b3-2+,8-6-;.
What are the key properties of sodium (2Z,4E)-5-(furan-3-yl)-3-methylpenta-2,4-dienoic acid?
sodium (2Z,4E)-5-(furan-3-yl)-3-methylpenta-2,4-dienoic acid has a molecular weight of 201.18 g/mol, XLogP of -0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2Z,4E)-5-(furan-3-yl)-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 126478041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).