2-hydroxy-2-[3-methoxy-5-(3-oxopropyl)phenyl]acetic acid

C12H14O5 — CID 134657621

IUPAC2-hydroxy-2-[3-methoxy-5-(3-oxopropyl)phenyl]acetic acid
SMILESCOc1cc(CCC=O)cc(C(O)C(=O)O)c1
InChIInChI=1S/C12H14O5/c1-17-10-6-8(3-2-4-13)5-9(7-10)11(14)12(15)16/h4-7,11,14H,2-3H2,1H3,(H,15,16)
InChIKeyNVJWQNGSRIBUQI-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.94
Rot. Bonds6

About 2-hydroxy-2-[3-methoxy-5-(3-oxopropyl)phenyl]acetic acid

2-hydroxy-2-[3-methoxy-5-(3-oxopropyl)phenyl]acetic acid (PubChem CID 134657621) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-hydroxy-2-[3-methoxy-5-(3-oxopropyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-[3-methoxy-5-(3-oxopropyl)phenyl]acetic acid
PubChem CID134657621
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name2-hydroxy-2-[3-methoxy-5-(3-oxopropyl)phenyl]acetic acid
SMILESCOc1cc(CCC=O)cc(C(O)C(=O)O)c1
InChIInChI=1S/C12H14O5/c1-17-10-6-8(3-2-4-13)5-9(7-10)11(14)12(15)16/h4-7,11,14H,2-3H2,1H3,(H,15,16)
InChIKeyNVJWQNGSRIBUQI-UHFFFAOYSA-N
XLogP0.94
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-2-[3-(3-oxopropyl)-5-(trifluoromethoxy)phenyl]acetic acid
CID 135741040
2-(3,5-dimethoxyphenyl)-2-hydroxyacetic acid
CID 22346233
2-hydroxy-2-[3-hydroxy-5-(3-oxopropyl)phenyl]acetic acid
CID 134657253
2-[3-ethoxycarbonyl-5-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134644882
(2R)-2-hydroxy-2-(4-methoxyphenyl)acetic acid
CID 6951708
2-amino-2-[3-methoxy-5-(methoxymethyl)phenyl]acetic acid
CID 117323071
ethane;2-hydroxy-2-(4-methoxyphenyl)acetic acid
CID 143238154
2-(3-methoxy-5-propan-2-ylphenyl)ethanol
CID 71373713
2-[3-[(dimethylamino)methyl]-5-methoxyphenyl]propanoic acid
CID 115004273
2-hydroxy-2-[2-methylsulfanyl-4-(3-oxopropyl)phenyl]acetic acid
CID 118826343
2-hydroxy-2-(5-methoxy-2,3-dimethylphenyl)acetic acid
CID 119014767
(2S)-4-(3,5-dimethoxyphenyl)-2-(methylamino)butanoic acid
CID 172529766

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[3-methoxy-5-(3-oxopropyl)phenyl]acetic acid?
The IUPAC name of 2-hydroxy-2-[3-methoxy-5-(3-oxopropyl)phenyl]acetic acid (CID 134657621) is 2-hydroxy-2-[3-methoxy-5-(3-oxopropyl)phenyl]acetic acid.
What is the SMILES notation for 2-hydroxy-2-[3-methoxy-5-(3-oxopropyl)phenyl]acetic acid?
The canonical SMILES for 2-hydroxy-2-[3-methoxy-5-(3-oxopropyl)phenyl]acetic acid is COc1cc(CCC=O)cc(C(O)C(=O)O)c1.
What is the InChIKey of 2-hydroxy-2-[3-methoxy-5-(3-oxopropyl)phenyl]acetic acid?
The InChIKey is NVJWQNGSRIBUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-17-10-6-8(3-2-4-13)5-9(7-10)11(14)12(15)16/h4-7,11,14H,2-3H2,1H3,(H,15,16).
What are the key properties of 2-hydroxy-2-[3-methoxy-5-(3-oxopropyl)phenyl]acetic acid?
2-hydroxy-2-[3-methoxy-5-(3-oxopropyl)phenyl]acetic acid has a molecular weight of 238.24 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[3-methoxy-5-(3-oxopropyl)phenyl]acetic acid is sourced from PubChem (CID 134657621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).