2-ethoxycarbonyl-4-hydroxy-4-phenylpentanoic acid

C14H18O5 — CID 113360333

IUPAC2-ethoxycarbonyl-4-hydroxy-4-phenylpentanoic acid
SMILESCCOC(=O)C(CC(C)(O)c1ccccc1)C(=O)O
InChIInChI=1S/C14H18O5/c1-3-19-13(17)11(12(15)16)9-14(2,18)10-7-5-4-6-8-10/h4-8,11,18H,3,9H2,1-2H3,(H,15,16)
InChIKeyCWLZNDPPOCODMS-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.55
Rot. Bonds6

About 2-ethoxycarbonyl-4-hydroxy-4-phenylpentanoic acid

2-ethoxycarbonyl-4-hydroxy-4-phenylpentanoic acid (PubChem CID 113360333) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 2-ethoxycarbonyl-4-hydroxy-4-phenylpentanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-4-hydroxy-4-phenylpentanoic acid
PubChem CID113360333
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name2-ethoxycarbonyl-4-hydroxy-4-phenylpentanoic acid
SMILESCCOC(=O)C(CC(C)(O)c1ccccc1)C(=O)O
InChIInChI=1S/C14H18O5/c1-3-19-13(17)11(12(15)16)9-14(2,18)10-7-5-4-6-8-10/h4-8,11,18H,3,9H2,1-2H3,(H,15,16)
InChIKeyCWLZNDPPOCODMS-UHFFFAOYSA-N
XLogP1.55
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.55
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

ethyl 2-ethyl-4-methyl-3-oxo-4-phenylpentanoate
CID 55179596
ethyl (2R,3S)-2-bromo-3-hydroxy-3-phenylbutanoate
CID 11500207
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
2-tert-butyl-4-hydroxy-4-phenylpentanoic acid
CID 83139569
ethyl (2R)-2-(2-phenylpropan-2-ylamino)propanoate
CID 131738265
ethyl 2-carbonochloridoyl-3-methyl-3-phenylbutanoate
CID 24974939
ethyl 3-hydroxy-5-methyl-3-phenyl-2-propan-2-ylhexanoate
CID 62396401
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
2-ethoxycarbonyl-4-[formyl(trityl)amino]butanoic acid
CID 91513541
ethyl 5-amino-2-benzoyl-4,4-difluoro-5-oxopentanoate
CID 54590608

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-4-hydroxy-4-phenylpentanoic acid?
The IUPAC name of 2-ethoxycarbonyl-4-hydroxy-4-phenylpentanoic acid (CID 113360333) is 2-ethoxycarbonyl-4-hydroxy-4-phenylpentanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-4-hydroxy-4-phenylpentanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-4-hydroxy-4-phenylpentanoic acid is CCOC(=O)C(CC(C)(O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-4-hydroxy-4-phenylpentanoic acid?
The InChIKey is CWLZNDPPOCODMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-3-19-13(17)11(12(15)16)9-14(2,18)10-7-5-4-6-8-10/h4-8,11,18H,3,9H2,1-2H3,(H,15,16).
What are the key properties of 2-ethoxycarbonyl-4-hydroxy-4-phenylpentanoic acid?
2-ethoxycarbonyl-4-hydroxy-4-phenylpentanoic acid has a molecular weight of 266.29 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-4-hydroxy-4-phenylpentanoic acid is sourced from PubChem (CID 113360333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).