2-[4-(3-propanoyloxybutyl)phenyl]propanoic acid

C16H22O4 — CID 71254267

IUPAC2-[4-(3-propanoyloxybutyl)phenyl]propanoic acid
SMILESCCC(=O)OC(C)CCc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C16H22O4/c1-4-15(17)20-11(2)5-6-13-7-9-14(10-8-13)12(3)16(18)19/h7-12H,4-6H2,1-3H3,(H,18,19)
InChIKeyLJVCHEWXPVQDAR-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.15
Rot. Bonds7

About 2-[4-(3-propanoyloxybutyl)phenyl]propanoic acid

2-[4-(3-propanoyloxybutyl)phenyl]propanoic acid (PubChem CID 71254267) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[4-(3-propanoyloxybutyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-(3-propanoyloxybutyl)phenyl]propanoic acid
PubChem CID71254267
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name2-[4-(3-propanoyloxybutyl)phenyl]propanoic acid
SMILESCCC(=O)OC(C)CCc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C16H22O4/c1-4-15(17)20-11(2)5-6-13-7-9-14(10-8-13)12(3)16(18)19/h7-12H,4-6H2,1-3H3,(H,18,19)
InChIKeyLJVCHEWXPVQDAR-UHFFFAOYSA-N
XLogP3.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[4-(ethoxymethyl)phenyl]propanoic acid
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(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
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[(2R)-5-methylhexan-2-yl] propanoate
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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-propanoyloxybutyl)phenyl]propanoic acid?
The IUPAC name of 2-[4-(3-propanoyloxybutyl)phenyl]propanoic acid (CID 71254267) is 2-[4-(3-propanoyloxybutyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[4-(3-propanoyloxybutyl)phenyl]propanoic acid?
The canonical SMILES for 2-[4-(3-propanoyloxybutyl)phenyl]propanoic acid is CCC(=O)OC(C)CCc1ccc(C(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-(3-propanoyloxybutyl)phenyl]propanoic acid?
The InChIKey is LJVCHEWXPVQDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-15(17)20-11(2)5-6-13-7-9-14(10-8-13)12(3)16(18)19/h7-12H,4-6H2,1-3H3,(H,18,19).
What are the key properties of 2-[4-(3-propanoyloxybutyl)phenyl]propanoic acid?
2-[4-(3-propanoyloxybutyl)phenyl]propanoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-propanoyloxybutyl)phenyl]propanoic acid is sourced from PubChem (CID 71254267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).