2-(2-phenylethyl)propanedioate

C11H10O4-2 — CID 21465102

IUPAC2-(2-phenylethyl)propanedioate
SMILESO=C([O-])C(CCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C11H12O4/c12-10(13)9(11(14)15)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/p-2
InChIKeyIUZIGXNXWJEZLU-UHFFFAOYSA-L
MW206.20 g/mol
LogP-1.26
Rot. Bonds5

About 2-(2-phenylethyl)propanedioate

2-(2-phenylethyl)propanedioate (PubChem CID 21465102) has the molecular formula C11H10O4-2 and a molecular weight of 206.20 g/mol. Its IUPAC name is 2-(2-phenylethyl)propanedioate.

Molecular Properties

Compound Name2-(2-phenylethyl)propanedioate
PubChem CID21465102
Molecular FormulaC11H10O4-2
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name2-(2-phenylethyl)propanedioate
SMILESO=C([O-])C(CCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C11H12O4/c12-10(13)9(11(14)15)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/p-2
InChIKeyIUZIGXNXWJEZLU-UHFFFAOYSA-L
XLogP-1.26
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 5-1.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-phenylethyl)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-phenylethyl)propanediamide
CID 66660020
disodium;2-benzylpropanedioate
CID 141289309
3-amino-2-hydroxy-5-phenylpentanoic acid
CID 22182665
(2S)-2-azaniumyloxy-4-phenylbutanoate;hydrobromide
CID 170845496
(2S)-2-acetamido-4-phenylbutanoate
CID 86308206
(2R)-2-azaniumyl-5-phenylpentanoate
CID 6993755
3-phosphorosobutylbenzene
CID 165430186
3,5-dichloro-1,7-diphenylheptan-4-one
CID 56634500
2-methyl-4-phenylbutanoic acid
CID 66896591
2-phenylethyl 3-oxo-2-(2-phenylethyl)butanoate
CID 18370832
methyl 4-methyl-3-oxo-2-(2-phenylethyl)pentanoate
CID 18370896
(2S)-2-amino-4-phenylbutanoic acid;bohrium
CID 59366799

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethyl)propanedioate?
The IUPAC name of 2-(2-phenylethyl)propanedioate (CID 21465102) is 2-(2-phenylethyl)propanedioate.
What is the SMILES notation for 2-(2-phenylethyl)propanedioate?
The canonical SMILES for 2-(2-phenylethyl)propanedioate is O=C([O-])C(CCc1ccccc1)C(=O)[O-].
What is the InChIKey of 2-(2-phenylethyl)propanedioate?
The InChIKey is IUZIGXNXWJEZLU-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H12O4/c12-10(13)9(11(14)15)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/p-2.
What are the key properties of 2-(2-phenylethyl)propanedioate?
2-(2-phenylethyl)propanedioate has a molecular weight of 206.20 g/mol, XLogP of -1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethyl)propanedioate is sourced from PubChem (CID 21465102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).