2-phenylacetic acid;propanedioic acid

C11H12O6 — CID 159349511

IUPAC2-phenylacetic acid;propanedioic acid
SMILESO=C(O)CC(=O)O.O=C(O)Cc1ccccc1
InChIInChI=1S/C8H8O2.C3H4O4/c9-8(10)6-7-4-2-1-3-5-7;4-2(5)1-3(6)7/h1-5H,6H2,(H,9,10);1H2,(H,4,5)(H,6,7)
InChIKeyLHDOIAROVNHYLC-UHFFFAOYSA-N
MW240.21 g/mol
LogP0.86
Rot. Bonds4

About 2-phenylacetic acid;propanedioic acid

2-phenylacetic acid;propanedioic acid (PubChem CID 159349511) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is 2-phenylacetic acid;propanedioic acid.

Molecular Properties

Compound Name2-phenylacetic acid;propanedioic acid
PubChem CID159349511
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Name2-phenylacetic acid;propanedioic acid
SMILESO=C(O)CC(=O)O.O=C(O)Cc1ccccc1
InChIInChI=1S/C8H8O2.C3H4O4/c9-8(10)6-7-4-2-1-3-5-7;4-2(5)1-3(6)7/h1-5H,6H2,(H,9,10);1H2,(H,4,5)(H,6,7)
InChIKeyLHDOIAROVNHYLC-UHFFFAOYSA-N
XLogP0.86
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

copper 2-phenylacetic acid
CID 54609410
2-phenylacetic acid;silver
CID 50912513
2-phenylacetic acid;dihydrate
CID 168967514
tris(2-phenylacetic acid);rhodium
CID 11168112
calcium;hydride;2-phenylacetic acid
CID 173132712
formaldehyde;2-phenylacetic acid
CID 70638018
3-oxobutanoic acid;2-phenylacetic acid
CID 91330939
naphthalene;2-phenylacetic acid
CID 174965541
chloro hypochlorite;2-phenylacetic acid
CID 174297587
N-ethylethanamine;2-phenylacetic acid
CID 143630479
2-(2-hydroxyethylamino)ethanol;2-phenylacetic acid
CID 86076042
1,1-difluorocyclopropane;2-phenylacetic acid
CID 165403189

Frequently Asked Questions

What is the IUPAC name of 2-phenylacetic acid;propanedioic acid?
The IUPAC name of 2-phenylacetic acid;propanedioic acid (CID 159349511) is 2-phenylacetic acid;propanedioic acid.
What is the SMILES notation for 2-phenylacetic acid;propanedioic acid?
The canonical SMILES for 2-phenylacetic acid;propanedioic acid is O=C(O)CC(=O)O.O=C(O)Cc1ccccc1.
What is the InChIKey of 2-phenylacetic acid;propanedioic acid?
The InChIKey is LHDOIAROVNHYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C3H4O4/c9-8(10)6-7-4-2-1-3-5-7;4-2(5)1-3(6)7/h1-5H,6H2,(H,9,10);1H2,(H,4,5)(H,6,7).
What are the key properties of 2-phenylacetic acid;propanedioic acid?
2-phenylacetic acid;propanedioic acid has a molecular weight of 240.21 g/mol, XLogP of 0.86, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylacetic acid;propanedioic acid is sourced from PubChem (CID 159349511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).