(E)-7-(4-aminophenyl)-2,4-dimethyl-7-oxohept-5-enoic acid

C15H19NO3 — CID 11637484

IUPAC(E)-7-(4-aminophenyl)-2,4-dimethyl-7-oxohept-5-enoic acid
SMILESCC(/C=C/C(=O)c1ccc(N)cc1)CC(C)C(=O)O
InChIInChI=1S/C15H19NO3/c1-10(9-11(2)15(18)19)3-8-14(17)12-4-6-13(16)7-5-12/h3-8,10-11H,9,16H2,1-2H3,(H,18,19)/b8-3+
InChIKeyJNYXIBXBHMJEBQ-FPYGCLRLSA-N
MW261.32 g/mol
LogP2.75
Rot. Bonds6

About (E)-7-(4-aminophenyl)-2,4-dimethyl-7-oxohept-5-enoic acid

(E)-7-(4-aminophenyl)-2,4-dimethyl-7-oxohept-5-enoic acid (PubChem CID 11637484) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is (E)-7-(4-aminophenyl)-2,4-dimethyl-7-oxohept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-(4-aminophenyl)-2,4-dimethyl-7-oxohept-5-enoic acid
PubChem CID11637484
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name(E)-7-(4-aminophenyl)-2,4-dimethyl-7-oxohept-5-enoic acid
SMILESCC(/C=C/C(=O)c1ccc(N)cc1)CC(C)C(=O)O
InChIInChI=1S/C15H19NO3/c1-10(9-11(2)15(18)19)3-8-14(17)12-4-6-13(16)7-5-12/h3-8,10-11H,9,16H2,1-2H3,(H,18,19)/b8-3+
InChIKeyJNYXIBXBHMJEBQ-FPYGCLRLSA-N
XLogP2.75
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-7-(4-aminophenyl)-2,4-dimethyl-7-oxohept-5-enoic acid?
The IUPAC name of (E)-7-(4-aminophenyl)-2,4-dimethyl-7-oxohept-5-enoic acid (CID 11637484) is (E)-7-(4-aminophenyl)-2,4-dimethyl-7-oxohept-5-enoic acid.
What is the SMILES notation for (E)-7-(4-aminophenyl)-2,4-dimethyl-7-oxohept-5-enoic acid?
The canonical SMILES for (E)-7-(4-aminophenyl)-2,4-dimethyl-7-oxohept-5-enoic acid is CC(/C=C/C(=O)c1ccc(N)cc1)CC(C)C(=O)O.
What is the InChIKey of (E)-7-(4-aminophenyl)-2,4-dimethyl-7-oxohept-5-enoic acid?
The InChIKey is JNYXIBXBHMJEBQ-FPYGCLRLSA-N. The full InChI is InChI=1S/C15H19NO3/c1-10(9-11(2)15(18)19)3-8-14(17)12-4-6-13(16)7-5-12/h3-8,10-11H,9,16H2,1-2H3,(H,18,19)/b8-3+.
What are the key properties of (E)-7-(4-aminophenyl)-2,4-dimethyl-7-oxohept-5-enoic acid?
(E)-7-(4-aminophenyl)-2,4-dimethyl-7-oxohept-5-enoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-(4-aminophenyl)-2,4-dimethyl-7-oxohept-5-enoic acid is sourced from PubChem (CID 11637484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).