2-hydroxy-2-(3-phenylpropyl)propanedioic acid

C12H14O5 — CID 121011263

IUPAC2-hydroxy-2-(3-phenylpropyl)propanedioic acid
SMILESO=C(O)C(O)(CCCc1ccccc1)C(=O)O
InChIInChI=1S/C12H14O5/c13-10(14)12(17,11(15)16)8-4-7-9-5-2-1-3-6-9/h1-3,5-6,17H,4,7-8H2,(H,13,14)(H,15,16)
InChIKeyPUUNKBXGJNYURU-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.91
Rot. Bonds6

About 2-hydroxy-2-(3-phenylpropyl)propanedioic acid

2-hydroxy-2-(3-phenylpropyl)propanedioic acid (PubChem CID 121011263) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-hydroxy-2-(3-phenylpropyl)propanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-(3-phenylpropyl)propanedioic acid
PubChem CID121011263
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name2-hydroxy-2-(3-phenylpropyl)propanedioic acid
SMILESO=C(O)C(O)(CCCc1ccccc1)C(=O)O
InChIInChI=1S/C12H14O5/c13-10(14)12(17,11(15)16)8-4-7-9-5-2-1-3-6-9/h1-3,5-6,17H,4,7-8H2,(H,13,14)(H,15,16)
InChIKeyPUUNKBXGJNYURU-UHFFFAOYSA-N
XLogP0.91
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.91
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

(2R)-2-ethyl-2-hydroxy-5-phenylpentanoic acid
CID 70212067
2,2-dihydroxy-22-phenyldocosanoic acid
CID 54471325
2,2-dihydroxy-4-phenylbutanoic acid
CID 54448569
2,2-difluoro-14-phenyltetradecanoic acid
CID 67700090
2-methyl-2-(4-phenylbutyl)propanedioic acid
CID 22618855
2,2-difluoro-18-phenyloctadecanoic acid
CID 67701072
2-dodecyl-2-(3-phenylpropyl)propanedioic acid
CID 139782878
2,2-difluoro-1,5-diphenylpentan-1-one
CID 176909936
3-ethyl-2-methyl-6-phenylhexan-3-ol
CID 65146545
(2-methyl-5-phenylpentan-2-yl) hydrogen carbonate
CID 150202343
4-phenylbutylbenzene
CID 141301927
2-methyl-6-phenylhexan-2-ol
CID 12716611

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(3-phenylpropyl)propanedioic acid?
The IUPAC name of 2-hydroxy-2-(3-phenylpropyl)propanedioic acid (CID 121011263) is 2-hydroxy-2-(3-phenylpropyl)propanedioic acid.
What is the SMILES notation for 2-hydroxy-2-(3-phenylpropyl)propanedioic acid?
The canonical SMILES for 2-hydroxy-2-(3-phenylpropyl)propanedioic acid is O=C(O)C(O)(CCCc1ccccc1)C(=O)O.
What is the InChIKey of 2-hydroxy-2-(3-phenylpropyl)propanedioic acid?
The InChIKey is PUUNKBXGJNYURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c13-10(14)12(17,11(15)16)8-4-7-9-5-2-1-3-6-9/h1-3,5-6,17H,4,7-8H2,(H,13,14)(H,15,16).
What are the key properties of 2-hydroxy-2-(3-phenylpropyl)propanedioic acid?
2-hydroxy-2-(3-phenylpropyl)propanedioic acid has a molecular weight of 238.24 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(3-phenylpropyl)propanedioic acid is sourced from PubChem (CID 121011263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).