6-(oxan-2-ylmethylamino)-6-oxohexanoic acid

C12H21NO4 — CID 55014045

IUPAC6-(oxan-2-ylmethylamino)-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)NCC1CCCCO1
InChIInChI=1S/C12H21NO4/c14-11(6-1-2-7-12(15)16)13-9-10-5-3-4-8-17-10/h10H,1-9H2,(H,13,14)(H,15,16)
InChIKeyQOMAZTFMLGLNHJ-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.32
Rot. Bonds7

About 6-(oxan-2-ylmethylamino)-6-oxohexanoic acid

6-(oxan-2-ylmethylamino)-6-oxohexanoic acid (PubChem CID 55014045) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 6-(oxan-2-ylmethylamino)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(oxan-2-ylmethylamino)-6-oxohexanoic acid
PubChem CID55014045
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name6-(oxan-2-ylmethylamino)-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)NCC1CCCCO1
InChIInChI=1S/C12H21NO4/c14-11(6-1-2-7-12(15)16)13-9-10-5-3-4-8-17-10/h10H,1-9H2,(H,13,14)(H,15,16)
InChIKeyQOMAZTFMLGLNHJ-UHFFFAOYSA-N
XLogP1.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.32
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

6-oxo-6-(oxolan-2-ylmethylamino)hexanoic acid
CID 43529693
5-(oxan-2-ylmethylcarbamoylamino)-5-oxopentanoic acid
CID 55013418
6-(oxan-2-ylmethylcarbamoylamino)hexanoic acid
CID 55013881
4-(oxan-2-ylmethylamino)butanoic acid
CID 43473562
4-[3-(oxan-2-yl)propanoylamino]butanoic acid
CID 63953918
4-(oxolan-2-ylmethylcarbamoylamino)butanoic acid
CID 61191606
6-acetamido-N-(oxolan-2-ylmethyl)hexanamide
CID 86978113
5-(oxiran-2-ylmethylamino)-5-oxopentanoic acid
CID 102548386
2-[carboxymethyl-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]acetic acid
CID 63646322
5-(1,4-dioxan-2-ylmethylamino)-5-oxopentanoic acid
CID 61023561
3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpropanoic acid
CID 43237289
N'-(oxolan-2-ylmethyl)-N-prop-2-enylbutanediamide
CID 51362590

Frequently Asked Questions

What is the IUPAC name of 6-(oxan-2-ylmethylamino)-6-oxohexanoic acid?
The IUPAC name of 6-(oxan-2-ylmethylamino)-6-oxohexanoic acid (CID 55014045) is 6-(oxan-2-ylmethylamino)-6-oxohexanoic acid.
What is the SMILES notation for 6-(oxan-2-ylmethylamino)-6-oxohexanoic acid?
The canonical SMILES for 6-(oxan-2-ylmethylamino)-6-oxohexanoic acid is O=C(O)CCCCC(=O)NCC1CCCCO1.
What is the InChIKey of 6-(oxan-2-ylmethylamino)-6-oxohexanoic acid?
The InChIKey is QOMAZTFMLGLNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c14-11(6-1-2-7-12(15)16)13-9-10-5-3-4-8-17-10/h10H,1-9H2,(H,13,14)(H,15,16).
What are the key properties of 6-(oxan-2-ylmethylamino)-6-oxohexanoic acid?
6-(oxan-2-ylmethylamino)-6-oxohexanoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxan-2-ylmethylamino)-6-oxohexanoic acid is sourced from PubChem (CID 55014045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).