hexanoyl 2-aminobenzoate

C13H17NO3 — CID 87304192

IUPAChexanoyl 2-aminobenzoate
SMILESCCCCCC(=O)OC(=O)c1ccccc1N
InChIInChI=1S/C13H17NO3/c1-2-3-4-9-12(15)17-13(16)10-7-5-6-8-11(10)14/h5-8H,2-4,9,14H2,1H3
InChIKeyIVKKWBNYNYNDJE-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.53
Rot. Bonds5

About hexanoyl 2-aminobenzoate

hexanoyl 2-aminobenzoate (PubChem CID 87304192) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is hexanoyl 2-aminobenzoate.

Molecular Properties

Compound Namehexanoyl 2-aminobenzoate
PubChem CID87304192
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namehexanoyl 2-aminobenzoate
SMILESCCCCCC(=O)OC(=O)c1ccccc1N
InChIInChI=1S/C13H17NO3/c1-2-3-4-9-12(15)17-13(16)10-7-5-6-8-11(10)14/h5-8H,2-4,9,14H2,1H3
InChIKeyIVKKWBNYNYNDJE-UHFFFAOYSA-N
XLogP2.53
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dinonanoyl benzene-1,2-dicarboxylate
CID 175883332
dodecanoyl 2-amino-3-methylbenzoate
CID 175025618
dodecanoyl 2-dodecanoyloxybenzoate
CID 57293132
CID 87547909
CID 87547909
dodecyl 2-aminobenzoate
CID 5095316
1-(2-aminophenyl)pentadecan-1-one
CID 101449964
1-(2-aminophenyl)octan-1-one
CID 64829239
hexadecanoyl benzoate
CID 57040691
octanoyl benzoate
CID 15556056
1-O-(2,3-dihydroxypropyl) 2-O-octadecanoyl benzene-1,2-dicarboxylate
CID 175147784
1-O-methyl 2-O-octadec-9-enoyl benzene-1,2-dicarboxylate
CID 173011651
(2-phenylacetyl) 2-aminobenzoate
CID 157127364

Frequently Asked Questions

What is the IUPAC name of hexanoyl 2-aminobenzoate?
The IUPAC name of hexanoyl 2-aminobenzoate (CID 87304192) is hexanoyl 2-aminobenzoate.
What is the SMILES notation for hexanoyl 2-aminobenzoate?
The canonical SMILES for hexanoyl 2-aminobenzoate is CCCCCC(=O)OC(=O)c1ccccc1N.
What is the InChIKey of hexanoyl 2-aminobenzoate?
The InChIKey is IVKKWBNYNYNDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-2-3-4-9-12(15)17-13(16)10-7-5-6-8-11(10)14/h5-8H,2-4,9,14H2,1H3.
What are the key properties of hexanoyl 2-aminobenzoate?
hexanoyl 2-aminobenzoate has a molecular weight of 235.28 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexanoyl 2-aminobenzoate is sourced from PubChem (CID 87304192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).