(3-methyl-2-oxohexyl) 2-aminobenzoate

C14H19NO3 — CID 135303937

IUPAC(3-methyl-2-oxohexyl) 2-aminobenzoate
SMILESCCCC(C)C(=O)COC(=O)c1ccccc1N
InChIInChI=1S/C14H19NO3/c1-3-6-10(2)13(16)9-18-14(17)11-7-4-5-8-12(11)15/h4-5,7-8,10H,3,6,9,15H2,1-2H3
InChIKeySSNZOEFAPNXHTD-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.43
Rot. Bonds6

About (3-methyl-2-oxohexyl) 2-aminobenzoate

(3-methyl-2-oxohexyl) 2-aminobenzoate (PubChem CID 135303937) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (3-methyl-2-oxohexyl) 2-aminobenzoate.

Molecular Properties

Compound Name(3-methyl-2-oxohexyl) 2-aminobenzoate
PubChem CID135303937
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(3-methyl-2-oxohexyl) 2-aminobenzoate
SMILESCCCC(C)C(=O)COC(=O)c1ccccc1N
InChIInChI=1S/C14H19NO3/c1-3-6-10(2)13(16)9-18-14(17)11-7-4-5-8-12(11)15/h4-5,7-8,10H,3,6,9,15H2,1-2H3
InChIKeySSNZOEFAPNXHTD-UHFFFAOYSA-N
XLogP2.43
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-cyclohexyl-2-oxobutyl) 2-aminobenzoate
CID 22153414
3-hydroxypentyl 2-aminobenzoate
CID 141469821
[(2S)-2-amino-3-methylbutyl] 2-aminobenzoate
CID 10977037
dodecyl 2-aminobenzoate
CID 5095316
2-(3-methylbutoxy)ethyl 2-aminobenzoate
CID 54956515
[10-[8-(2-aminobenzoyl)oxyoctyl]-9-nonylnonadecyl] 2-aminobenzoate
CID 11468402
(1-amino-1-oxopropan-2-yl) 2-aminobenzoate
CID 60625431
2-(2-ethoxyethoxy)ethyl 2-aminobenzoate
CID 82096864
4-methylpentan-2-yl 2-aminobenzoate
CID 61278616
1-hydroxypropyl 2-aminobenzoate
CID 22287850
1-(diethylamino)ethyl 2-aminobenzoate
CID 174645415
octan-3-yl 2-aminobenzoate
CID 135329802

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-oxohexyl) 2-aminobenzoate?
The IUPAC name of (3-methyl-2-oxohexyl) 2-aminobenzoate (CID 135303937) is (3-methyl-2-oxohexyl) 2-aminobenzoate.
What is the SMILES notation for (3-methyl-2-oxohexyl) 2-aminobenzoate?
The canonical SMILES for (3-methyl-2-oxohexyl) 2-aminobenzoate is CCCC(C)C(=O)COC(=O)c1ccccc1N.
What is the InChIKey of (3-methyl-2-oxohexyl) 2-aminobenzoate?
The InChIKey is SSNZOEFAPNXHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-6-10(2)13(16)9-18-14(17)11-7-4-5-8-12(11)15/h4-5,7-8,10H,3,6,9,15H2,1-2H3.
What are the key properties of (3-methyl-2-oxohexyl) 2-aminobenzoate?
(3-methyl-2-oxohexyl) 2-aminobenzoate has a molecular weight of 249.31 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-oxohexyl) 2-aminobenzoate is sourced from PubChem (CID 135303937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).