2-(4-methoxybenzoyl)oxybutanoic acid

C12H14O5 — CID 126720866

IUPAC2-(4-methoxybenzoyl)oxybutanoic acid
SMILESCCC(OC(=O)c1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C12H14O5/c1-3-10(11(13)14)17-12(15)8-4-6-9(16-2)7-5-8/h4-7,10H,3H2,1-2H3,(H,13,14)
InChIKeyQQJURBNFXMNWEL-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.72
Rot. Bonds5

About 2-(4-methoxybenzoyl)oxybutanoic acid

2-(4-methoxybenzoyl)oxybutanoic acid (PubChem CID 126720866) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-(4-methoxybenzoyl)oxybutanoic acid.

Molecular Properties

Compound Name2-(4-methoxybenzoyl)oxybutanoic acid
PubChem CID126720866
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name2-(4-methoxybenzoyl)oxybutanoic acid
SMILESCCC(OC(=O)c1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C12H14O5/c1-3-10(11(13)14)17-12(15)8-4-6-9(16-2)7-5-8/h4-7,10H,3H2,1-2H3,(H,13,14)
InChIKeyQQJURBNFXMNWEL-UHFFFAOYSA-N
XLogP1.72
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(4-methoxybenzoyl)oxybutanedioic acid
CID 143010204
2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid
CID 10273497
(4-butan-2-yloxycarbonylphenyl) 4-methoxybenzoate
CID 144581628
2-(2-amino-5-methoxybenzoyl)oxybutanoic acid
CID 64663412
carbon dioxide;(2S)-2-(4-methoxybenzoyl)oxy-3-(4-methylbenzoyl)oxypropanoic acid
CID 123814463
2,3-diethylbutanedioic acid;ethyl 4-methoxybenzoate
CID 175299226
carbon dioxide;(2R)-2-[4-(hydroxymethyl)benzoyl]oxy-3-(4-methoxybenzoyl)oxypropanoic acid
CID 157483415
1-hydroxyethyl 4-methoxybenzoate
CID 67719638
(4-methoxyphenyl) 4-ethoxybenzoate
CID 23011327
1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283
[(1S)-1,2-dimethoxyethyl] 4-methoxybenzoate
CID 125479255
2-(3-methylbenzoyl)oxybutanoic acid
CID 126721013

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxybenzoyl)oxybutanoic acid?
The IUPAC name of 2-(4-methoxybenzoyl)oxybutanoic acid (CID 126720866) is 2-(4-methoxybenzoyl)oxybutanoic acid.
What is the SMILES notation for 2-(4-methoxybenzoyl)oxybutanoic acid?
The canonical SMILES for 2-(4-methoxybenzoyl)oxybutanoic acid is CCC(OC(=O)c1ccc(OC)cc1)C(=O)O.
What is the InChIKey of 2-(4-methoxybenzoyl)oxybutanoic acid?
The InChIKey is QQJURBNFXMNWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-3-10(11(13)14)17-12(15)8-4-6-9(16-2)7-5-8/h4-7,10H,3H2,1-2H3,(H,13,14).
What are the key properties of 2-(4-methoxybenzoyl)oxybutanoic acid?
2-(4-methoxybenzoyl)oxybutanoic acid has a molecular weight of 238.24 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxybenzoyl)oxybutanoic acid is sourced from PubChem (CID 126720866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).