pentanoyl 4-aminobenzoate

C12H15NO3 — CID 57186397

IUPACpentanoyl 4-aminobenzoate
SMILESCCCCC(=O)OC(=O)c1ccc(N)cc1
InChIInChI=1S/C12H15NO3/c1-2-3-4-11(14)16-12(15)9-5-7-10(13)8-6-9/h5-8H,2-4,13H2,1H3
InChIKeyJJDLDWRBULJJAA-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.14
Rot. Bonds4

About pentanoyl 4-aminobenzoate

pentanoyl 4-aminobenzoate (PubChem CID 57186397) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is pentanoyl 4-aminobenzoate.

Molecular Properties

Compound Namepentanoyl 4-aminobenzoate
PubChem CID57186397
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namepentanoyl 4-aminobenzoate
SMILESCCCCC(=O)OC(=O)c1ccc(N)cc1
InChIInChI=1S/C12H15NO3/c1-2-3-4-11(14)16-12(15)9-5-7-10(13)8-6-9/h5-8H,2-4,13H2,1H3
InChIKeyJJDLDWRBULJJAA-UHFFFAOYSA-N
XLogP2.14
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexanoyl 4-methylbenzoate
CID 154360764
hexadecanoyl benzoate
CID 57040691
octanoyl benzoate
CID 15556056
bis[(Z)-octadec-9-enoyl] benzene-1,4-dicarboxylate
CID 141297968
azane;butyl 4-aminobenzoate
CID 175088613
octanoyl 4-(dimethylamino)benzoate
CID 57468337
tetradecyl 4-aminobenzoate
CID 66970570
(2-fluoroacetyl) 4-aminobenzoate;titanium
CID 174868980
butanoyl 4-acetylbenzoate
CID 90972427
pentanoyl 3,4,5-trihydroxybenzoate
CID 174449585
butane;ethyl 4-aminobenzoate
CID 67389405
ethyl 4-aminobenzoate
CID 2337

Frequently Asked Questions

What is the IUPAC name of pentanoyl 4-aminobenzoate?
The IUPAC name of pentanoyl 4-aminobenzoate (CID 57186397) is pentanoyl 4-aminobenzoate.
What is the SMILES notation for pentanoyl 4-aminobenzoate?
The canonical SMILES for pentanoyl 4-aminobenzoate is CCCCC(=O)OC(=O)c1ccc(N)cc1.
What is the InChIKey of pentanoyl 4-aminobenzoate?
The InChIKey is JJDLDWRBULJJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-2-3-4-11(14)16-12(15)9-5-7-10(13)8-6-9/h5-8H,2-4,13H2,1H3.
What are the key properties of pentanoyl 4-aminobenzoate?
pentanoyl 4-aminobenzoate has a molecular weight of 221.26 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentanoyl 4-aminobenzoate is sourced from PubChem (CID 57186397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).