2-[4-(3-methoxybutyl)phenyl]-2-oxoacetic acid

C13H16O4 — CID 117109018

IUPAC2-[4-(3-methoxybutyl)phenyl]-2-oxoacetic acid
SMILESCOC(C)CCc1ccc(C(=O)C(=O)O)cc1
InChIInChI=1S/C13H16O4/c1-9(17-2)3-4-10-5-7-11(8-6-10)12(14)13(15)16/h5-9H,3-4H2,1-2H3,(H,15,16)
InChIKeyZADWBDFPPUKTFB-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.92
Rot. Bonds6

About 2-[4-(3-methoxybutyl)phenyl]-2-oxoacetic acid

2-[4-(3-methoxybutyl)phenyl]-2-oxoacetic acid (PubChem CID 117109018) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[4-(3-methoxybutyl)phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-(3-methoxybutyl)phenyl]-2-oxoacetic acid
PubChem CID117109018
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-[4-(3-methoxybutyl)phenyl]-2-oxoacetic acid
SMILESCOC(C)CCc1ccc(C(=O)C(=O)O)cc1
InChIInChI=1S/C13H16O4/c1-9(17-2)3-4-10-5-7-11(8-6-10)12(14)13(15)16/h5-9H,3-4H2,1-2H3,(H,15,16)
InChIKeyZADWBDFPPUKTFB-UHFFFAOYSA-N
XLogP1.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Phenylglyoxylic Acid
CID 11915
2-Hydroxy-2-methyl-1-phenylpropan-1-one
CID 81984
alpha-Hydroxyacetophenone
CID 68490
Pelubiprofen
CID 5282203
1-Hydroxycyclohexyl phenyl ketone
CID 70355
Ethanone, 1-phenyl-, dihydroxy deriv.
CID 99611
p-Octylbenzoic acid
CID 19147
4-Pentylbenzoic acid
CID 33479
8-Oxo-8-phenyloctanoic acid
CID 298878
Benzoic acid, 4-heptyl-
CID 170036
Ethyl benzoylformate
CID 15349
Methyl phenylglyoxalate
CID 84835

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxybutyl)phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[4-(3-methoxybutyl)phenyl]-2-oxoacetic acid (CID 117109018) is 2-[4-(3-methoxybutyl)phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-(3-methoxybutyl)phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-(3-methoxybutyl)phenyl]-2-oxoacetic acid is COC(C)CCc1ccc(C(=O)C(=O)O)cc1.
What is the InChIKey of 2-[4-(3-methoxybutyl)phenyl]-2-oxoacetic acid?
The InChIKey is ZADWBDFPPUKTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9(17-2)3-4-10-5-7-11(8-6-10)12(14)13(15)16/h5-9H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 2-[4-(3-methoxybutyl)phenyl]-2-oxoacetic acid?
2-[4-(3-methoxybutyl)phenyl]-2-oxoacetic acid has a molecular weight of 236.27 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxybutyl)phenyl]-2-oxoacetic acid is sourced from PubChem (CID 117109018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).