2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-oxopentanoic acid;hydrate

C14H20O6 — CID 131886062

IUPAC2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-oxopentanoic acid;hydrate
SMILESCOc1ccc(CCC(O)(CC(C)=O)C(=O)O)cc1.O
InChIInChI=1S/C14H18O5.H2O/c1-10(15)9-14(18,13(16)17)8-7-11-3-5-12(19-2)6-4-11;/h3-6,18H,7-9H2,1-2H3,(H,16,17);1H2
InChIKeyGKKRMOCUKKIKPL-UHFFFAOYSA-N
MW284.31 g/mol
LogP0.60
Rot. Bonds7

About 2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-oxopentanoic acid;hydrate

2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-oxopentanoic acid;hydrate (PubChem CID 131886062) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-oxopentanoic acid;hydrate.

Molecular Properties

Compound Name2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-oxopentanoic acid;hydrate
PubChem CID131886062
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-oxopentanoic acid;hydrate
SMILESCOc1ccc(CCC(O)(CC(C)=O)C(=O)O)cc1.O
InChIInChI=1S/C14H18O5.H2O/c1-10(15)9-14(18,13(16)17)8-7-11-3-5-12(19-2)6-4-11;/h3-6,18H,7-9H2,1-2H3,(H,16,17);1H2
InChIKeyGKKRMOCUKKIKPL-UHFFFAOYSA-N
XLogP0.60
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-ethyl-2-hydroxy-5-(4-methoxyphenyl)pentanoic acid
CID 66960054
4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-methylpentanoic acid
CID 22284900
(2S)-2-amino-4-(4-methoxyphenyl)-2-methylbutanoic acid
CID 93380969
2-[2-(4-methoxyphenyl)ethyl]-2-(2-phenylethyl)propanedioic acid
CID 122530743
(2R)-2-hydroxy-2-[(4-methoxyphenyl)methyl]butanoic acid
CID 67330624
3-(aminomethyl)-5-(4-methoxyphenyl)-3-methylpentanoic acid
CID 66097459
2-hydroxy-2-[3-(4-methoxyphenyl)propyl]-4-methyl-4-phenylpentanoic acid
CID 150251513
7-(4-methoxyphenyl)-2,2-dimethylheptanoic acid
CID 139937428
2-(butan-2-ylamino)-4-(4-methoxyphenyl)-2-methylbutanoic acid
CID 61024807
ethyl 2-acetamido-4-(4-methoxyphenyl)-2-methylbutanoate
CID 146168916
ethyl 3-amino-5-(4-methoxyphenyl)-3-methylpentanoate
CID 79848371
4-[3-(4-methoxyphenyl)propyl]benzoic acid
CID 102282707

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-oxopentanoic acid;hydrate?
The IUPAC name of 2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-oxopentanoic acid;hydrate (CID 131886062) is 2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-oxopentanoic acid;hydrate.
What is the SMILES notation for 2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-oxopentanoic acid;hydrate?
The canonical SMILES for 2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-oxopentanoic acid;hydrate is COc1ccc(CCC(O)(CC(C)=O)C(=O)O)cc1.O.
What is the InChIKey of 2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-oxopentanoic acid;hydrate?
The InChIKey is GKKRMOCUKKIKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5.H2O/c1-10(15)9-14(18,13(16)17)8-7-11-3-5-12(19-2)6-4-11;/h3-6,18H,7-9H2,1-2H3,(H,16,17);1H2.
What are the key properties of 2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-oxopentanoic acid;hydrate?
2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-oxopentanoic acid;hydrate has a molecular weight of 284.31 g/mol, XLogP of 0.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-oxopentanoic acid;hydrate is sourced from PubChem (CID 131886062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).