disodium;3-[2-(2-carboxylatoethenyl)phenyl]prop-2-enoate

C12H8Na2O4 — CID 163359031

IUPACdisodium;3-[2-(2-carboxylatoethenyl)phenyl]prop-2-enoate
SMILESO=C([O-])C=Cc1ccccc1C=CC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C12H10O4.2Na/c13-11(14)7-5-9-3-1-2-4-10(9)6-8-12(15)16;;/h1-8H,(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeyJZLCTHPITVSLRH-UHFFFAOYSA-L
MW262.17 g/mol
LogP-6.78
Rot. Bonds4

About disodium;3-[2-(2-carboxylatoethenyl)phenyl]prop-2-enoate

disodium;3-[2-(2-carboxylatoethenyl)phenyl]prop-2-enoate (PubChem CID 163359031) has the molecular formula C12H8Na2O4 and a molecular weight of 262.17 g/mol. Its IUPAC name is disodium;3-[2-(2-carboxylatoethenyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namedisodium;3-[2-(2-carboxylatoethenyl)phenyl]prop-2-enoate
PubChem CID163359031
Molecular FormulaC12H8Na2O4
Molecular Weight262.17 g/mol
Exact Mass262.02
IUPAC Namedisodium;3-[2-(2-carboxylatoethenyl)phenyl]prop-2-enoate
SMILESO=C([O-])C=Cc1ccccc1C=CC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C12H10O4.2Na/c13-11(14)7-5-9-3-1-2-4-10(9)6-8-12(15)16;;/h1-8H,(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeyJZLCTHPITVSLRH-UHFFFAOYSA-L
XLogP-6.78
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.17
LogP ≤ 5-6.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 disodium;3-[2-(2-carboxylatoethenyl)phenyl]prop-2-enoate?
The IUPAC name of disodium;3-[2-(2-carboxylatoethenyl)phenyl]prop-2-enoate (CID 163359031) is disodium;3-[2-(2-carboxylatoethenyl)phenyl]prop-2-enoate.
What is the SMILES notation for disodium;3-[2-(2-carboxylatoethenyl)phenyl]prop-2-enoate?
The canonical SMILES for disodium;3-[2-(2-carboxylatoethenyl)phenyl]prop-2-enoate is O=C([O-])C=Cc1ccccc1C=CC(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;3-[2-(2-carboxylatoethenyl)phenyl]prop-2-enoate?
The InChIKey is JZLCTHPITVSLRH-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H10O4.2Na/c13-11(14)7-5-9-3-1-2-4-10(9)6-8-12(15)16;;/h1-8H,(H,13,14)(H,15,16);;/q;2*+1/p-2.
What are the key properties of disodium;3-[2-(2-carboxylatoethenyl)phenyl]prop-2-enoate?
disodium;3-[2-(2-carboxylatoethenyl)phenyl]prop-2-enoate has a molecular weight of 262.17 g/mol, XLogP of -6.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[2-(2-carboxylatoethenyl)phenyl]prop-2-enoate is sourced from PubChem (CID 163359031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).