6-[2-(butylamino)acetyl]oxy-6-oxohexanoic acid

C12H21NO5 — CID 87468758

IUPAC6-[2-(butylamino)acetyl]oxy-6-oxohexanoic acid
SMILESCCCCNCC(=O)OC(=O)CCCCC(=O)O
InChIInChI=1S/C12H21NO5/c1-2-3-8-13-9-12(17)18-11(16)7-5-4-6-10(14)15/h13H,2-9H2,1H3,(H,14,15)
InChIKeyHLGFAZJSKISWEM-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.09
Rot. Bonds10

About 6-[2-(butylamino)acetyl]oxy-6-oxohexanoic acid

6-[2-(butylamino)acetyl]oxy-6-oxohexanoic acid (PubChem CID 87468758) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 6-[2-(butylamino)acetyl]oxy-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[2-(butylamino)acetyl]oxy-6-oxohexanoic acid
PubChem CID87468758
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name6-[2-(butylamino)acetyl]oxy-6-oxohexanoic acid
SMILESCCCCNCC(=O)OC(=O)CCCCC(=O)O
InChIInChI=1S/C12H21NO5/c1-2-3-8-13-9-12(17)18-11(16)7-5-4-6-10(14)15/h13H,2-9H2,1H3,(H,14,15)
InChIKeyHLGFAZJSKISWEM-UHFFFAOYSA-N
XLogP1.09
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-dodecanoyloxy-8-oxooctanoic acid
CID 175147193
9-decanoyloxy-9-oxononanoic acid
CID 170637743
N-butylbutan-1-amine;decanedioic acid
CID 159923840
[2-(ethylamino)acetyl] dodecanoate
CID 87803500
N-butylbutan-1-amine;octanoic acid
CID 53326963
5-(butylamino)pentanoic acid;silver
CID 174567660
bis(6-[6-(5-carboxypentanoyloxy)-6-oxohexanoyl]oxy-6-oxohexanoic acid);hexanedioic acid
CID 135365156
4-dodecanoyloxy-4-oxobutanoic acid
CID 18175857
30-[28-(29-carboxynonacosanoyloxy)-28-oxooctacosanoyl]oxy-30-oxotriacontanoic acid
CID 57255459
8-[8-(7-carboxyheptanoyloxy)-8-oxooctanoyl]oxy-8-oxooctanoic acid
CID 87223442
8-(5-carboxypentanoyloxy)-8-oxooctanoic acid
CID 175284815
dipentanoyl hexanedioate
CID 174373362

Frequently Asked Questions

What is the IUPAC name of 6-[2-(butylamino)acetyl]oxy-6-oxohexanoic acid?
The IUPAC name of 6-[2-(butylamino)acetyl]oxy-6-oxohexanoic acid (CID 87468758) is 6-[2-(butylamino)acetyl]oxy-6-oxohexanoic acid.
What is the SMILES notation for 6-[2-(butylamino)acetyl]oxy-6-oxohexanoic acid?
The canonical SMILES for 6-[2-(butylamino)acetyl]oxy-6-oxohexanoic acid is CCCCNCC(=O)OC(=O)CCCCC(=O)O.
What is the InChIKey of 6-[2-(butylamino)acetyl]oxy-6-oxohexanoic acid?
The InChIKey is HLGFAZJSKISWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-2-3-8-13-9-12(17)18-11(16)7-5-4-6-10(14)15/h13H,2-9H2,1H3,(H,14,15).
What are the key properties of 6-[2-(butylamino)acetyl]oxy-6-oxohexanoic acid?
6-[2-(butylamino)acetyl]oxy-6-oxohexanoic acid has a molecular weight of 259.30 g/mol, XLogP of 1.09, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(butylamino)acetyl]oxy-6-oxohexanoic acid is sourced from PubChem (CID 87468758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).