4-amino-3-(4-hexoxyphenyl)-4-oxobutanoic acid

C16H23NO4 — CID 651854

IUPAC4-amino-3-(4-hexoxyphenyl)-4-oxobutanoic acid
SMILESCCCCCCOc1ccc(C(CC(=O)O)C(N)=O)cc1
InChIInChI=1S/C16H23NO4/c1-2-3-4-5-10-21-13-8-6-12(7-9-13)14(16(17)20)11-15(18)19/h6-9,14H,2-5,10-11H2,1H3,(H2,17,20)(H,18,19)
InChIKeyRRXQHLQCQYPPMF-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.69
Rot. Bonds10

About 4-amino-3-(4-hexoxyphenyl)-4-oxobutanoic acid

4-amino-3-(4-hexoxyphenyl)-4-oxobutanoic acid (PubChem CID 651854) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-amino-3-(4-hexoxyphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-3-(4-hexoxyphenyl)-4-oxobutanoic acid
PubChem CID651854
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name4-amino-3-(4-hexoxyphenyl)-4-oxobutanoic acid
SMILESCCCCCCOc1ccc(C(CC(=O)O)C(N)=O)cc1
InChIInChI=1S/C16H23NO4/c1-2-3-4-5-10-21-13-8-6-12(7-9-13)14(16(17)20)11-15(18)19/h6-9,14H,2-5,10-11H2,1H3,(H2,17,20)(H,18,19)
InChIKeyRRXQHLQCQYPPMF-UHFFFAOYSA-N
XLogP2.69
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-hexoxyphenyl)-4-oxobutanoic acid?
The IUPAC name of 4-amino-3-(4-hexoxyphenyl)-4-oxobutanoic acid (CID 651854) is 4-amino-3-(4-hexoxyphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-3-(4-hexoxyphenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-amino-3-(4-hexoxyphenyl)-4-oxobutanoic acid is CCCCCCOc1ccc(C(CC(=O)O)C(N)=O)cc1.
What is the InChIKey of 4-amino-3-(4-hexoxyphenyl)-4-oxobutanoic acid?
The InChIKey is RRXQHLQCQYPPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-2-3-4-5-10-21-13-8-6-12(7-9-13)14(16(17)20)11-15(18)19/h6-9,14H,2-5,10-11H2,1H3,(H2,17,20)(H,18,19).
What are the key properties of 4-amino-3-(4-hexoxyphenyl)-4-oxobutanoic acid?
4-amino-3-(4-hexoxyphenyl)-4-oxobutanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.69, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-hexoxyphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 651854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).