disodium;2-benzylpropanedioate

C10H8Na2O4 — CID 141289309

IUPACdisodium;2-benzylpropanedioate
SMILESO=C([O-])C(Cc1ccccc1)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C10H10O4.2Na/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7;;/h1-5,8H,6H2,(H,11,12)(H,13,14);;/q;2*+1/p-2
InChIKeyBQCMPVBIHHSCBT-UHFFFAOYSA-L
MW238.15 g/mol
LogP-7.65
Rot. Bonds4

About disodium;2-benzylpropanedioate

disodium;2-benzylpropanedioate (PubChem CID 141289309) has the molecular formula C10H8Na2O4 and a molecular weight of 238.15 g/mol. Its IUPAC name is disodium;2-benzylpropanedioate.

Molecular Properties

Compound Namedisodium;2-benzylpropanedioate
PubChem CID141289309
Molecular FormulaC10H8Na2O4
Molecular Weight238.15 g/mol
Exact Mass238.02
IUPAC Namedisodium;2-benzylpropanedioate
SMILESO=C([O-])C(Cc1ccccc1)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C10H10O4.2Na/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7;;/h1-5,8H,6H2,(H,11,12)(H,13,14);;/q;2*+1/p-2
InChIKeyBQCMPVBIHHSCBT-UHFFFAOYSA-L
XLogP-7.65
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.15
LogP ≤ 5-7.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(2-phenylethyl)propanedioate
CID 21465102
(2S)-2-azaniumyl-3-phenylpropanoate
CID 6925665
(2S)-2-(methylazaniumyl)-3-phenylpropanoate
CID 6951134
(2S)-2,3-diphenylpropanoate
CID 6993748
potassium 2-amino-3-phenylpropanoate
CID 23692488
copper bis((2S)-2-amino-3-phenylpropanoate)
CID 12989540
(2S,3S)-3-azaniumyl-2-hydroxy-4-phenylbutanoate
CID 41097833
(2S)-2-(dihydroxyamino)-3-phenylpropanoate
CID 46878439
2-hydroxy-3-phenylpropanoate;tetramethylazanium
CID 19018133
(2R)-2-[[(1S)-1-carboxylato-2-phenylethyl]-hydroxyphosphoryl]-3-phenylpropanoate
CID 8022878
(2S)-2-cyano-3-phenylpropanoate
CID 6928308
3-phenyl-2-phenylsulfanylpropanoate
CID 57371558

Frequently Asked Questions

What is the IUPAC name of disodium;2-benzylpropanedioate?
The IUPAC name of disodium;2-benzylpropanedioate (CID 141289309) is disodium;2-benzylpropanedioate.
What is the SMILES notation for disodium;2-benzylpropanedioate?
The canonical SMILES for disodium;2-benzylpropanedioate is O=C([O-])C(Cc1ccccc1)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-benzylpropanedioate?
The InChIKey is BQCMPVBIHHSCBT-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H10O4.2Na/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7;;/h1-5,8H,6H2,(H,11,12)(H,13,14);;/q;2*+1/p-2.
What are the key properties of disodium;2-benzylpropanedioate?
disodium;2-benzylpropanedioate has a molecular weight of 238.15 g/mol, XLogP of -7.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-benzylpropanedioate is sourced from PubChem (CID 141289309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).