sodium;propanedioic acid;propan-2-ylbenzene

C12H15NaO4 — CID 174967498

IUPACsodium;propanedioic acid;propan-2-ylbenzene
SMILESCC(C)c1[c-]cccc1.O=C(O)CC(=O)O.[Na+]
InChIInChI=1S/C9H11.C3H4O4.Na/c1-8(2)9-6-4-3-5-7-9;4-2(5)1-3(6)7;/h3-6,8H,1-2H3;1H2,(H,4,5)(H,6,7);/q-1;;+1
InChIKeyFXIXLRJNTDCTTE-UHFFFAOYSA-N
MW246.24 g/mol
LogP-0.84
Rot. Bonds3

About sodium;propanedioic acid;propan-2-ylbenzene

sodium;propanedioic acid;propan-2-ylbenzene (PubChem CID 174967498) has the molecular formula C12H15NaO4 and a molecular weight of 246.24 g/mol. Its IUPAC name is sodium;propanedioic acid;propan-2-ylbenzene.

Molecular Properties

Compound Namesodium;propanedioic acid;propan-2-ylbenzene
PubChem CID174967498
Molecular FormulaC12H15NaO4
Molecular Weight246.24 g/mol
Exact Mass246.09
IUPAC Namesodium;propanedioic acid;propan-2-ylbenzene
SMILESCC(C)c1[c-]cccc1.O=C(O)CC(=O)O.[Na+]
InChIInChI=1S/C9H11.C3H4O4.Na/c1-8(2)9-6-4-3-5-7-9;4-2(5)1-3(6)7;/h3-6,8H,1-2H3;1H2,(H,4,5)(H,6,7);/q-1;;+1
InChIKeyFXIXLRJNTDCTTE-UHFFFAOYSA-N
XLogP-0.84
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;propanedioic acid;propan-2-ylbenzene?
The IUPAC name of sodium;propanedioic acid;propan-2-ylbenzene (CID 174967498) is sodium;propanedioic acid;propan-2-ylbenzene.
What is the SMILES notation for sodium;propanedioic acid;propan-2-ylbenzene?
The canonical SMILES for sodium;propanedioic acid;propan-2-ylbenzene is CC(C)c1[c-]cccc1.O=C(O)CC(=O)O.[Na+].
What is the InChIKey of sodium;propanedioic acid;propan-2-ylbenzene?
The InChIKey is FXIXLRJNTDCTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11.C3H4O4.Na/c1-8(2)9-6-4-3-5-7-9;4-2(5)1-3(6)7;/h3-6,8H,1-2H3;1H2,(H,4,5)(H,6,7);/q-1;;+1.
What are the key properties of sodium;propanedioic acid;propan-2-ylbenzene?
sodium;propanedioic acid;propan-2-ylbenzene has a molecular weight of 246.24 g/mol, XLogP of -0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;propanedioic acid;propan-2-ylbenzene is sourced from PubChem (CID 174967498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).