4-pentanoyloxybenzoic acid

C12H14O4 — CID 22756882

IUPAC4-pentanoyloxybenzoic acid
SMILESCCCCC(=O)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H14O4/c1-2-3-4-11(13)16-10-7-5-9(6-8-10)12(14)15/h5-8H,2-4H2,1H3,(H,14,15)
InChIKeyPDGYIMKIRFCWKC-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.48
Rot. Bonds5

About 4-pentanoyloxybenzoic acid

4-pentanoyloxybenzoic acid (PubChem CID 22756882) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 4-pentanoyloxybenzoic acid.

Molecular Properties

Compound Name4-pentanoyloxybenzoic acid
PubChem CID22756882
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name4-pentanoyloxybenzoic acid
SMILESCCCCC(=O)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H14O4/c1-2-3-4-11(13)16-10-7-5-9(6-8-10)12(14)15/h5-8H,2-4H2,1H3,(H,14,15)
InChIKeyPDGYIMKIRFCWKC-UHFFFAOYSA-N
XLogP2.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hexanoyloxybenzoic acid;hydrochloride
CID 70518034
sodium;4-decanoyloxybenzoic acid;hydride
CID 173068034
4-(4-methoxy-4-oxobutanoyl)oxybenzoic acid
CID 54854970
(4-acetylphenyl) hexanoate
CID 12627444
3-pentanoyloxybenzoic acid
CID 54854776
(4-chlorophenyl) pentanoate
CID 532709
4-(3-carboxypropanoyloxy)benzoic acid
CID 71361124
propan-2-yl 4-pentanoyloxybenzoate
CID 91478566
4-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]benzoic acid
CID 58511795
[4-(2-hydroperoxypropan-2-yl)phenyl] pentanoate
CID 154622048
4-[(4-tricosa-10,12-diynoyloxyphenyl)diazenyl]benzoic acid
CID 102039533
4-[3-(4-carboxyphenoxy)-3-oxopropoxy]benzoic acid
CID 57061143

Frequently Asked Questions

What is the IUPAC name of 4-pentanoyloxybenzoic acid?
The IUPAC name of 4-pentanoyloxybenzoic acid (CID 22756882) is 4-pentanoyloxybenzoic acid.
What is the SMILES notation for 4-pentanoyloxybenzoic acid?
The canonical SMILES for 4-pentanoyloxybenzoic acid is CCCCC(=O)Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-pentanoyloxybenzoic acid?
The InChIKey is PDGYIMKIRFCWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-2-3-4-11(13)16-10-7-5-9(6-8-10)12(14)15/h5-8H,2-4H2,1H3,(H,14,15).
What are the key properties of 4-pentanoyloxybenzoic acid?
4-pentanoyloxybenzoic acid has a molecular weight of 222.24 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentanoyloxybenzoic acid is sourced from PubChem (CID 22756882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).