6-[2-(hydroxymethyl)-2-nitrobutoxy]-6-oxohexanoic acid

C11H19NO7 — CID 175172995

IUPAC6-[2-(hydroxymethyl)-2-nitrobutoxy]-6-oxohexanoic acid
SMILESCCC(CO)(COC(=O)CCCCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C11H19NO7/c1-2-11(7-13,12(17)18)8-19-10(16)6-4-3-5-9(14)15/h13H,2-8H2,1H3,(H,14,15)
InChIKeyFAKIQUDYZWCZEM-UHFFFAOYSA-N
MW277.27 g/mol
LogP0.59
Rot. Bonds10

About 6-[2-(hydroxymethyl)-2-nitrobutoxy]-6-oxohexanoic acid

6-[2-(hydroxymethyl)-2-nitrobutoxy]-6-oxohexanoic acid (PubChem CID 175172995) has the molecular formula C11H19NO7 and a molecular weight of 277.27 g/mol. Its IUPAC name is 6-[2-(hydroxymethyl)-2-nitrobutoxy]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[2-(hydroxymethyl)-2-nitrobutoxy]-6-oxohexanoic acid
PubChem CID175172995
Molecular FormulaC11H19NO7
Molecular Weight277.27 g/mol
Exact Mass277.12
IUPAC Name6-[2-(hydroxymethyl)-2-nitrobutoxy]-6-oxohexanoic acid
SMILESCCC(CO)(COC(=O)CCCCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C11H19NO7/c1-2-11(7-13,12(17)18)8-19-10(16)6-4-3-5-9(14)15/h13H,2-8H2,1H3,(H,14,15)
InChIKeyFAKIQUDYZWCZEM-UHFFFAOYSA-N
XLogP0.59
TPSA126.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(2,2-dimethylpropoxy)-6-oxohexanoic acid;ethene
CID 175955666
2-ethyl-2-nitropropane-1,3-diol;hexane-1,6-diamine
CID 131729996
23-ethoxy-23-oxotricosanoic acid
CID 67326593
21-ethoxy-21-oxohenicosanoic acid
CID 155487301
butane-1,1,1,4-tetrol;6-(3-hydroxy-2,2-dimethylpropoxy)-6-oxohexanoic acid
CID 87076072
4-[[1,3-di(tetradecanoyloxy)-2-(tetradecanoyloxymethyl)propan-2-yl]amino]-4-oxobutanoic acid
CID 134205292
6-[2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-(hydroxymethyl)-3-octadecanoyloxypropoxy]-6-oxohexanoic acid
CID 19746334
[2-(12-hydroxydodecanoyloxymethyl)-2-(hydroxymethyl)butyl] 12-hydroxydodecanoate
CID 101287211
[2-(21-hydroxyhenicosanoyloxymethyl)-2-(hydroxymethyl)butyl] 21-hydroxyhenicosanoate
CID 101287220
2,2-bis(hydroxymethyl)butyl heptanoate
CID 20545738
6-(6-nitrooxyhexanoyloxy)hexanoic acid
CID 155796489
2,2-bis(hydroxymethyl)butyl 16-hydroxyhexadecanoate
CID 101287178

Frequently Asked Questions

What is the IUPAC name of 6-[2-(hydroxymethyl)-2-nitrobutoxy]-6-oxohexanoic acid?
The IUPAC name of 6-[2-(hydroxymethyl)-2-nitrobutoxy]-6-oxohexanoic acid (CID 175172995) is 6-[2-(hydroxymethyl)-2-nitrobutoxy]-6-oxohexanoic acid.
What is the SMILES notation for 6-[2-(hydroxymethyl)-2-nitrobutoxy]-6-oxohexanoic acid?
The canonical SMILES for 6-[2-(hydroxymethyl)-2-nitrobutoxy]-6-oxohexanoic acid is CCC(CO)(COC(=O)CCCCC(=O)O)[N+](=O)[O-].
What is the InChIKey of 6-[2-(hydroxymethyl)-2-nitrobutoxy]-6-oxohexanoic acid?
The InChIKey is FAKIQUDYZWCZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO7/c1-2-11(7-13,12(17)18)8-19-10(16)6-4-3-5-9(14)15/h13H,2-8H2,1H3,(H,14,15).
What are the key properties of 6-[2-(hydroxymethyl)-2-nitrobutoxy]-6-oxohexanoic acid?
6-[2-(hydroxymethyl)-2-nitrobutoxy]-6-oxohexanoic acid has a molecular weight of 277.27 g/mol, XLogP of 0.59, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(hydroxymethyl)-2-nitrobutoxy]-6-oxohexanoic acid is sourced from PubChem (CID 175172995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).