6-(3-butan-2-yloxyanilino)-6-oxohexanoic acid

C16H23NO4 — CID 62324858

IUPAC6-(3-butan-2-yloxyanilino)-6-oxohexanoic acid
SMILESCCC(C)Oc1cccc(NC(=O)CCCCC(=O)O)c1
InChIInChI=1S/C16H23NO4/c1-3-12(2)21-14-8-6-7-13(11-14)17-15(18)9-4-5-10-16(19)20/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyHENOZPDTFAXXMT-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.45
Rot. Bonds9

About 6-(3-butan-2-yloxyanilino)-6-oxohexanoic acid

6-(3-butan-2-yloxyanilino)-6-oxohexanoic acid (PubChem CID 62324858) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 6-(3-butan-2-yloxyanilino)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(3-butan-2-yloxyanilino)-6-oxohexanoic acid
PubChem CID62324858
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name6-(3-butan-2-yloxyanilino)-6-oxohexanoic acid
SMILESCCC(C)Oc1cccc(NC(=O)CCCCC(=O)O)c1
InChIInChI=1S/C16H23NO4/c1-3-12(2)21-14-8-6-7-13(11-14)17-15(18)9-4-5-10-16(19)20/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyHENOZPDTFAXXMT-UHFFFAOYSA-N
XLogP3.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.45
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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Related Compounds

N-(3-butan-2-yloxyphenyl)butanamide
CID 61394703
3-amino-N-(3-butan-2-yloxyphenyl)propanamide
CID 62327879
5-oxo-5-(3-propan-2-yloxyanilino)pentanoic acid
CID 17154732
5-(4-butan-2-yloxyanilino)-5-oxopentanoic acid
CID 17160602
6-(3-ethoxyanilino)-6-oxohexanoic acid
CID 54866810
3-amino-N-(3-butan-2-yloxyphenyl)-3-sulfanylidenepropanamide
CID 62329104
2-[(3-butan-2-yloxyphenyl)carbamoyl-methylamino]acetic acid
CID 62329438
N-(3-butan-2-yloxyphenyl)-2-cyanoacetamide
CID 62328244
2-(3-butan-2-yloxyanilino)acetic acid
CID 62328764
1-(3-butan-2-yloxyphenyl)-3-(3-methylbutan-2-yl)urea
CID 47392478
N-[4-[[2-(3-butan-2-yloxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide
CID 54839942
N-(3-butan-2-yloxyphenyl)-2-(4-phenoxyanilino)acetamide
CID 54812451

Frequently Asked Questions

What is the IUPAC name of 6-(3-butan-2-yloxyanilino)-6-oxohexanoic acid?
The IUPAC name of 6-(3-butan-2-yloxyanilino)-6-oxohexanoic acid (CID 62324858) is 6-(3-butan-2-yloxyanilino)-6-oxohexanoic acid.
What is the SMILES notation for 6-(3-butan-2-yloxyanilino)-6-oxohexanoic acid?
The canonical SMILES for 6-(3-butan-2-yloxyanilino)-6-oxohexanoic acid is CCC(C)Oc1cccc(NC(=O)CCCCC(=O)O)c1.
What is the InChIKey of 6-(3-butan-2-yloxyanilino)-6-oxohexanoic acid?
The InChIKey is HENOZPDTFAXXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-12(2)21-14-8-6-7-13(11-14)17-15(18)9-4-5-10-16(19)20/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 6-(3-butan-2-yloxyanilino)-6-oxohexanoic acid?
6-(3-butan-2-yloxyanilino)-6-oxohexanoic acid has a molecular weight of 293.36 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-butan-2-yloxyanilino)-6-oxohexanoic acid is sourced from PubChem (CID 62324858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).