sodium 2-methylidene-5-phenylpent-4-enoate

C12H11NaO2 — CID 66780635

IUPACsodium 2-methylidene-5-phenylpent-4-enoate
SMILESC=C(CC=Cc1ccccc1)C(=O)[O-].[Na+]
InChIInChI=1S/C12H12O2.Na/c1-10(12(13)14)6-5-9-11-7-3-2-4-8-11;/h2-5,7-9H,1,6H2,(H,13,14);/q;+1/p-1
InChIKeyOYVLIHXEEBTOCB-UHFFFAOYSA-M
MW210.21 g/mol
LogP-1.60
Rot. Bonds4

About sodium 2-methylidene-5-phenylpent-4-enoate

sodium 2-methylidene-5-phenylpent-4-enoate (PubChem CID 66780635) has the molecular formula C12H11NaO2 and a molecular weight of 210.21 g/mol. Its IUPAC name is sodium 2-methylidene-5-phenylpent-4-enoate.

Molecular Properties

Compound Namesodium 2-methylidene-5-phenylpent-4-enoate
PubChem CID66780635
Molecular FormulaC12H11NaO2
Molecular Weight210.21 g/mol
Exact Mass210.07
IUPAC Namesodium 2-methylidene-5-phenylpent-4-enoate
SMILESC=C(CC=Cc1ccccc1)C(=O)[O-].[Na+]
InChIInChI=1S/C12H12O2.Na/c1-10(12(13)14)6-5-9-11-7-3-2-4-8-11;/h2-5,7-9H,1,6H2,(H,13,14);/q;+1/p-1
InChIKeyOYVLIHXEEBTOCB-UHFFFAOYSA-M
XLogP-1.60
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 5-1.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-methylidene-5-phenylpent-4-enoate?
The IUPAC name of sodium 2-methylidene-5-phenylpent-4-enoate (CID 66780635) is sodium 2-methylidene-5-phenylpent-4-enoate.
What is the SMILES notation for sodium 2-methylidene-5-phenylpent-4-enoate?
The canonical SMILES for sodium 2-methylidene-5-phenylpent-4-enoate is C=C(CC=Cc1ccccc1)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-methylidene-5-phenylpent-4-enoate?
The InChIKey is OYVLIHXEEBTOCB-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12O2.Na/c1-10(12(13)14)6-5-9-11-7-3-2-4-8-11;/h2-5,7-9H,1,6H2,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 2-methylidene-5-phenylpent-4-enoate?
sodium 2-methylidene-5-phenylpent-4-enoate has a molecular weight of 210.21 g/mol, XLogP of -1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methylidene-5-phenylpent-4-enoate is sourced from PubChem (CID 66780635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).