6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-6-oxohexanoic acid

C12H21NO5 — CID 107388938

IUPAC6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-6-oxohexanoic acid
SMILESCC1(C)OCC(CNC(=O)CCCCC(=O)O)O1
InChIInChI=1S/C12H21NO5/c1-12(2)17-8-9(18-12)7-13-10(14)5-3-4-6-11(15)16/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyKHYSEBZUIZOGSF-UHFFFAOYSA-N
MW259.30 g/mol
LogP0.90
Rot. Bonds7

About 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-6-oxohexanoic acid

6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-6-oxohexanoic acid (PubChem CID 107388938) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-6-oxohexanoic acid
PubChem CID107388938
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-6-oxohexanoic acid
SMILESCC1(C)OCC(CNC(=O)CCCCC(=O)O)O1
InChIInChI=1S/C12H21NO5/c1-12(2)17-8-9(18-12)7-13-10(14)5-3-4-6-11(15)16/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyKHYSEBZUIZOGSF-UHFFFAOYSA-N
XLogP0.90
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-5-oxopentanoic acid
CID 107388957
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-hydroxybutanamide
CID 107390241
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(methylamino)butanamide
CID 107389320
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(oxan-2-yl)propanamide
CID 103800478
5-(oxiran-2-ylmethylamino)-5-oxopentanoic acid
CID 102548386
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-ethoxyacetamide
CID 103762450
3-amino-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]butanamide
CID 107389487
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 103944437
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2-methylphenyl)propanamide
CID 103800552
3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,1-dimethylurea
CID 103800989
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-piperidin-3-ylpropanamide
CID 107389460
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(furan-2-yl)propanamide
CID 103762487

Frequently Asked Questions

What is the IUPAC name of 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-6-oxohexanoic acid (CID 107388938) is 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-6-oxohexanoic acid is CC1(C)OCC(CNC(=O)CCCCC(=O)O)O1.
What is the InChIKey of 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-6-oxohexanoic acid?
The InChIKey is KHYSEBZUIZOGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-12(2)17-8-9(18-12)7-13-10(14)5-3-4-6-11(15)16/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-6-oxohexanoic acid?
6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-6-oxohexanoic acid has a molecular weight of 259.30 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-6-oxohexanoic acid is sourced from PubChem (CID 107388938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).