4-(2-propoxyacetyl)benzoic acid

C12H14O4 — CID 57076032

IUPAC4-(2-propoxyacetyl)benzoic acid
SMILESCCCOCC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H14O4/c1-2-7-16-8-11(13)9-3-5-10(6-4-9)12(14)15/h3-6H,2,7-8H2,1H3,(H,14,15)
InChIKeyNLSWJYBRICMVPZ-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.99
Rot. Bonds6

About 4-(2-propoxyacetyl)benzoic acid

4-(2-propoxyacetyl)benzoic acid (PubChem CID 57076032) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 4-(2-propoxyacetyl)benzoic acid.

Molecular Properties

Compound Name4-(2-propoxyacetyl)benzoic acid
PubChem CID57076032
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name4-(2-propoxyacetyl)benzoic acid
SMILESCCCOCC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H14O4/c1-2-7-16-8-11(13)9-3-5-10(6-4-9)12(14)15/h3-6H,2,7-8H2,1H3,(H,14,15)
InChIKeyNLSWJYBRICMVPZ-UHFFFAOYSA-N
XLogP1.99
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tert-butylphenyl)-2-propoxyethanone
CID 62548710
1-(4-ethylphenyl)-2-(2-propoxyethoxy)ethanone
CID 63684932
2-butoxy-1-(4-chlorophenyl)ethanone
CID 43801198
2-(2-butoxyethoxy)-1-phenylethanone
CID 43800199
5-(2-propoxyacetyl)furan-2-carboxylic acid
CID 107944894
2-heptoxy-1-(4-methylphenyl)ethanone
CID 43800117
2-butoxy-1-(4-propan-2-ylphenyl)ethanone
CID 43801215
1-(4-ethylphenyl)-2-heptoxyethanone
CID 43800138
4-(2-propoxyethoxycarbonyloxy)benzoic acid
CID 170391078
1-(4-ethylphenyl)-2-(2-phenylethoxy)ethanone
CID 43800835
2-phenacyloxy-1-phenylethanone
CID 12781821
4-(2-bromoacetyl)benzoic acid
CID 2756836

Frequently Asked Questions

What is the IUPAC name of 4-(2-propoxyacetyl)benzoic acid?
The IUPAC name of 4-(2-propoxyacetyl)benzoic acid (CID 57076032) is 4-(2-propoxyacetyl)benzoic acid.
What is the SMILES notation for 4-(2-propoxyacetyl)benzoic acid?
The canonical SMILES for 4-(2-propoxyacetyl)benzoic acid is CCCOCC(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-propoxyacetyl)benzoic acid?
The InChIKey is NLSWJYBRICMVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-2-7-16-8-11(13)9-3-5-10(6-4-9)12(14)15/h3-6H,2,7-8H2,1H3,(H,14,15).
What are the key properties of 4-(2-propoxyacetyl)benzoic acid?
4-(2-propoxyacetyl)benzoic acid has a molecular weight of 222.24 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propoxyacetyl)benzoic acid is sourced from PubChem (CID 57076032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).