3-pentanoyloxybenzoic acid

C12H14O4 — CID 54854776

IUPAC3-pentanoyloxybenzoic acid
SMILESCCCCC(=O)Oc1cccc(C(=O)O)c1
InChIInChI=1S/C12H14O4/c1-2-3-7-11(13)16-10-6-4-5-9(8-10)12(14)15/h4-6,8H,2-3,7H2,1H3,(H,14,15)
InChIKeyXJDCITABAHGHPU-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.48
Rot. Bonds5

About 3-pentanoyloxybenzoic acid

3-pentanoyloxybenzoic acid (PubChem CID 54854776) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-pentanoyloxybenzoic acid.

Molecular Properties

Compound Name3-pentanoyloxybenzoic acid
PubChem CID54854776
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name3-pentanoyloxybenzoic acid
SMILESCCCCC(=O)Oc1cccc(C(=O)O)c1
InChIInChI=1S/C12H14O4/c1-2-3-7-11(13)16-10-6-4-5-9(8-10)12(14)15/h4-6,8H,2-3,7H2,1H3,(H,14,15)
InChIKeyXJDCITABAHGHPU-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

3-(4-methoxy-4-oxobutanoyl)oxybenzoic acid
CID 54854768
(3-pentanoyloxyphenyl) hexanoate
CID 91704636
(3-hydroxyphenyl) pentanoate
CID 68903948
(3-carbonochloridoylphenyl) undecanoate
CID 141114189
4-pentanoyloxybenzoic acid
CID 22756882
[3-(hydroxymethyl)phenyl] pentanoate
CID 156905609
3-(3-oxobutanoyloxy)benzoic acid
CID 71330427
3-(4-butoxybenzoyl)oxybenzoic acid
CID 54855226
(3-pentanoyloxyphenyl) pyridine-4-carboxylate
CID 91734959
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784

Frequently Asked Questions

What is the IUPAC name of 3-pentanoyloxybenzoic acid?
The IUPAC name of 3-pentanoyloxybenzoic acid (CID 54854776) is 3-pentanoyloxybenzoic acid.
What is the SMILES notation for 3-pentanoyloxybenzoic acid?
The canonical SMILES for 3-pentanoyloxybenzoic acid is CCCCC(=O)Oc1cccc(C(=O)O)c1.
What is the InChIKey of 3-pentanoyloxybenzoic acid?
The InChIKey is XJDCITABAHGHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-2-3-7-11(13)16-10-6-4-5-9(8-10)12(14)15/h4-6,8H,2-3,7H2,1H3,(H,14,15).
What are the key properties of 3-pentanoyloxybenzoic acid?
3-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 3-pentanoyloxybenzoic acid is sourced from PubChem (CID 54854776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).