sodium (Z)-3-oxo-1-phenylbut-1-en-1-olate

C10H9NaO2 — CID 23681715

IUPACsodium (Z)-3-oxo-1-phenylbut-1-en-1-olate
SMILESCC(=O)/C=C(\[O-])c1ccccc1.[Na+]
InChIInChI=1S/C10H10O2.Na/c1-8(11)7-10(12)9-5-3-2-4-6-9;/h2-7,12H,1H3;/q;+1/p-1/b10-7-;
InChIKeyPUTYNYGEAVUOTB-VEZAGKLZSA-M
MW184.17 g/mol
LogP-2.02
Rot. Bonds2

About sodium (Z)-3-oxo-1-phenylbut-1-en-1-olate

sodium (Z)-3-oxo-1-phenylbut-1-en-1-olate (PubChem CID 23681715) has the molecular formula C10H9NaO2 and a molecular weight of 184.17 g/mol. Its IUPAC name is sodium (Z)-3-oxo-1-phenylbut-1-en-1-olate.

Molecular Properties

Compound Namesodium (Z)-3-oxo-1-phenylbut-1-en-1-olate
PubChem CID23681715
Molecular FormulaC10H9NaO2
Molecular Weight184.17 g/mol
Exact Mass184.05
IUPAC Namesodium (Z)-3-oxo-1-phenylbut-1-en-1-olate
SMILESCC(=O)/C=C(\[O-])c1ccccc1.[Na+]
InChIInChI=1S/C10H10O2.Na/c1-8(11)7-10(12)9-5-3-2-4-6-9;/h2-7,12H,1H3;/q;+1/p-1/b10-7-;
InChIKeyPUTYNYGEAVUOTB-VEZAGKLZSA-M
XLogP-2.02
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.17
LogP ≤ 5-2.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (Z)-3-oxo-1-phenylbut-1-en-1-olate?
The IUPAC name of sodium (Z)-3-oxo-1-phenylbut-1-en-1-olate (CID 23681715) is sodium (Z)-3-oxo-1-phenylbut-1-en-1-olate.
What is the SMILES notation for sodium (Z)-3-oxo-1-phenylbut-1-en-1-olate?
The canonical SMILES for sodium (Z)-3-oxo-1-phenylbut-1-en-1-olate is CC(=O)/C=C(\[O-])c1ccccc1.[Na+].
What is the InChIKey of sodium (Z)-3-oxo-1-phenylbut-1-en-1-olate?
The InChIKey is PUTYNYGEAVUOTB-VEZAGKLZSA-M. The full InChI is InChI=1S/C10H10O2.Na/c1-8(11)7-10(12)9-5-3-2-4-6-9;/h2-7,12H,1H3;/q;+1/p-1/b10-7-;.
What are the key properties of sodium (Z)-3-oxo-1-phenylbut-1-en-1-olate?
sodium (Z)-3-oxo-1-phenylbut-1-en-1-olate has a molecular weight of 184.17 g/mol, XLogP of -2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-3-oxo-1-phenylbut-1-en-1-olate is sourced from PubChem (CID 23681715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).