2-(4-propan-2-yloxybenzoyl)butanoic acid

C14H18O4 — CID 116922848

IUPAC2-(4-propan-2-yloxybenzoyl)butanoic acid
SMILESCCC(C(=O)O)C(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C14H18O4/c1-4-12(14(16)17)13(15)10-5-7-11(8-6-10)18-9(2)3/h5-9,12H,4H2,1-3H3,(H,16,17)
InChIKeyUUWUQIOBBXCTFR-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.77
Rot. Bonds6

About 2-(4-propan-2-yloxybenzoyl)butanoic acid

2-(4-propan-2-yloxybenzoyl)butanoic acid (PubChem CID 116922848) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 2-(4-propan-2-yloxybenzoyl)butanoic acid.

Molecular Properties

Compound Name2-(4-propan-2-yloxybenzoyl)butanoic acid
PubChem CID116922848
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name2-(4-propan-2-yloxybenzoyl)butanoic acid
SMILESCCC(C(=O)O)C(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C14H18O4/c1-4-12(14(16)17)13(15)10-5-7-11(8-6-10)18-9(2)3/h5-9,12H,4H2,1-3H3,(H,16,17)
InChIKeyUUWUQIOBBXCTFR-UHFFFAOYSA-N
XLogP2.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-oxo-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 116918210
2-(methylamino)-1-(4-propan-2-yloxyphenyl)butan-1-one
CID 112512252
2-bromo-1-(4-propan-2-yloxyphenyl)propan-1-one
CID 22111343
3-methyl-2-[(4-propan-2-yloxybenzoyl)amino]pentanoic acid
CID 43092234
2,2,2-trifluoro-1-(4-propan-2-yloxyphenyl)ethanone
CID 62961699
2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 102585480
N-[(2S)-butan-2-yl]-4-propan-2-yloxybenzamide
CID 40772005
2-[(4-propan-2-yloxyphenyl)methyl]butanoic acid
CID 116930626
(2S)-2-[4-(2-aminopropanoyl)phenoxy]butanoic acid;hydrochloride
CID 67650862
2-(pyridine-4-carbonyl)butanoic acid
CID 53419303
2-(4-cyanobenzoyl)butanoic acid
CID 67830865
2-ethoxy-2-methyl-1-(4-propan-2-yloxyphenyl)propan-1-one
CID 116710279

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-yloxybenzoyl)butanoic acid?
The IUPAC name of 2-(4-propan-2-yloxybenzoyl)butanoic acid (CID 116922848) is 2-(4-propan-2-yloxybenzoyl)butanoic acid.
What is the SMILES notation for 2-(4-propan-2-yloxybenzoyl)butanoic acid?
The canonical SMILES for 2-(4-propan-2-yloxybenzoyl)butanoic acid is CCC(C(=O)O)C(=O)c1ccc(OC(C)C)cc1.
What is the InChIKey of 2-(4-propan-2-yloxybenzoyl)butanoic acid?
The InChIKey is UUWUQIOBBXCTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-4-12(14(16)17)13(15)10-5-7-11(8-6-10)18-9(2)3/h5-9,12H,4H2,1-3H3,(H,16,17).
What are the key properties of 2-(4-propan-2-yloxybenzoyl)butanoic acid?
2-(4-propan-2-yloxybenzoyl)butanoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-yloxybenzoyl)butanoic acid is sourced from PubChem (CID 116922848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).