2-methyl-2-(3-phenylprop-1-en-2-yl)propanedioic acid

C13H14O4 — CID 11948255

IUPAC2-methyl-2-(3-phenylprop-1-en-2-yl)propanedioic acid
SMILESC=C(Cc1ccccc1)C(C)(C(=O)O)C(=O)O
InChIInChI=1S/C13H14O4/c1-9(8-10-6-4-3-5-7-10)13(2,11(14)15)12(16)17/h3-7H,1,8H2,2H3,(H,14,15)(H,16,17)
InChIKeySCNIYJNLVYKBCK-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.96
Rot. Bonds5

About 2-methyl-2-(3-phenylprop-1-en-2-yl)propanedioic acid

2-methyl-2-(3-phenylprop-1-en-2-yl)propanedioic acid (PubChem CID 11948255) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-methyl-2-(3-phenylprop-1-en-2-yl)propanedioic acid.

Molecular Properties

Compound Name2-methyl-2-(3-phenylprop-1-en-2-yl)propanedioic acid
PubChem CID11948255
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name2-methyl-2-(3-phenylprop-1-en-2-yl)propanedioic acid
SMILESC=C(Cc1ccccc1)C(C)(C(=O)O)C(=O)O
InChIInChI=1S/C13H14O4/c1-9(8-10-6-4-3-5-7-10)13(2,11(14)15)12(16)17/h3-7H,1,8H2,2H3,(H,14,15)(H,16,17)
InChIKeySCNIYJNLVYKBCK-UHFFFAOYSA-N
XLogP1.96
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tris(2-phenylacetyl) ethane-1,1,1-tricarboxylate
CID 173141327
diethyl 2-(2-benzylprop-2-enyl)-2-methylpropanedioate
CID 15439087
bis(2-phenylacetyl) 2-chloro-2-methylpropanedioate
CID 173141166
2-methyl-2-[methyl-(2-phenylacetyl)amino]propanoic acid
CID 62818448
2-(2-benzylprop-2-enoyloxy)-2-hydroxypropanoic acid
CID 90238430
3-ethoxy-2-methyl-3-oxo-2-[(2-phenylacetyl)amino]propanoic acid
CID 134098342
benzene;1-phenylpropan-2-one
CID 21430852
formaldehyde;2-phenylacetic acid
CID 70638018
N,2-diphenyl-N-(2-phenylacetyl)acetamide
CID 23298384
(2S,3S)-2,3-dihydroxy-2,3-bis(2-phenylacetyl)butanedioic acid
CID 141194460
(2-benzyl-1,1-diphenylprop-2-enyl)phosphane
CID 70587921
1,3-diphenyl(213C)propan-2-one
CID 100945080

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-phenylprop-1-en-2-yl)propanedioic acid?
The IUPAC name of 2-methyl-2-(3-phenylprop-1-en-2-yl)propanedioic acid (CID 11948255) is 2-methyl-2-(3-phenylprop-1-en-2-yl)propanedioic acid.
What is the SMILES notation for 2-methyl-2-(3-phenylprop-1-en-2-yl)propanedioic acid?
The canonical SMILES for 2-methyl-2-(3-phenylprop-1-en-2-yl)propanedioic acid is C=C(Cc1ccccc1)C(C)(C(=O)O)C(=O)O.
What is the InChIKey of 2-methyl-2-(3-phenylprop-1-en-2-yl)propanedioic acid?
The InChIKey is SCNIYJNLVYKBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-9(8-10-6-4-3-5-7-10)13(2,11(14)15)12(16)17/h3-7H,1,8H2,2H3,(H,14,15)(H,16,17).
What are the key properties of 2-methyl-2-(3-phenylprop-1-en-2-yl)propanedioic acid?
2-methyl-2-(3-phenylprop-1-en-2-yl)propanedioic acid has a molecular weight of 234.25 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-phenylprop-1-en-2-yl)propanedioic acid is sourced from PubChem (CID 11948255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).