4-hydroxy-2-methoxycarbonyl-4-phenylbutanoic acid

C12H14O5 — CID 103973363

IUPAC4-hydroxy-2-methoxycarbonyl-4-phenylbutanoic acid
SMILESCOC(=O)C(CC(O)c1ccccc1)C(=O)O
InChIInChI=1S/C12H14O5/c1-17-12(16)9(11(14)15)7-10(13)8-5-3-2-4-6-8/h2-6,9-10,13H,7H2,1H3,(H,14,15)
InChIKeyFDLCMZKLNUUWPQ-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.98
Rot. Bonds5

About 4-hydroxy-2-methoxycarbonyl-4-phenylbutanoic acid

4-hydroxy-2-methoxycarbonyl-4-phenylbutanoic acid (PubChem CID 103973363) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 4-hydroxy-2-methoxycarbonyl-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-methoxycarbonyl-4-phenylbutanoic acid
PubChem CID103973363
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name4-hydroxy-2-methoxycarbonyl-4-phenylbutanoic acid
SMILESCOC(=O)C(CC(O)c1ccccc1)C(=O)O
InChIInChI=1S/C12H14O5/c1-17-12(16)9(11(14)15)7-10(13)8-5-3-2-4-6-8/h2-6,9-10,13H,7H2,1H3,(H,14,15)
InChIKeyFDLCMZKLNUUWPQ-UHFFFAOYSA-N
XLogP0.98
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-hydroxy-4-phenylbutanoic acid
CID 11997564
2-amino-4-hydroxy-4-phenylbutanoic acid;hydrochloride
CID 71757982
(1R)-3,3-dimethoxy-1-phenylpropan-1-ol
CID 11687059
dimethyl 2-[(E)-4-phenylpent-2-enyl]propanedioate
CID 122378801
methyl (Z)-6-hydroxy-2-(3-hydroxy-3-phenylpropanoyl)-5-methylhex-4-enoate
CID 53306824
methyl 4-amino-2-phenylpentanoate
CID 57041145
methyl (2R,3R)-2-deuterio-3-hydroxy-3-phenylpropanoate
CID 25241509
3-amino-4-methoxy-1-phenylbutan-1-ol
CID 112704167
methyl 3-hydroxy-2-methyl-5-phenylhexanoate
CID 62394189
ethyl (3R,5S)-3,5-dihydroxy-5-phenylpentanoate
CID 23239477
bis(1,3-diphenylpropane-1,3-diol);nickel
CID 5232029
dimethyl 2-phenylpropanedioate;ethane
CID 91499304

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methoxycarbonyl-4-phenylbutanoic acid?
The IUPAC name of 4-hydroxy-2-methoxycarbonyl-4-phenylbutanoic acid (CID 103973363) is 4-hydroxy-2-methoxycarbonyl-4-phenylbutanoic acid.
What is the SMILES notation for 4-hydroxy-2-methoxycarbonyl-4-phenylbutanoic acid?
The canonical SMILES for 4-hydroxy-2-methoxycarbonyl-4-phenylbutanoic acid is COC(=O)C(CC(O)c1ccccc1)C(=O)O.
What is the InChIKey of 4-hydroxy-2-methoxycarbonyl-4-phenylbutanoic acid?
The InChIKey is FDLCMZKLNUUWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-17-12(16)9(11(14)15)7-10(13)8-5-3-2-4-6-8/h2-6,9-10,13H,7H2,1H3,(H,14,15).
What are the key properties of 4-hydroxy-2-methoxycarbonyl-4-phenylbutanoic acid?
4-hydroxy-2-methoxycarbonyl-4-phenylbutanoic acid has a molecular weight of 238.24 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methoxycarbonyl-4-phenylbutanoic acid is sourced from PubChem (CID 103973363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).