5-methyl-4-nitrooxyhexanoic acid

C7H13NO5 — CID 87960888

IUPAC5-methyl-4-nitrooxyhexanoic acid
SMILESCC(C)C(CCC(=O)O)O[N+](=O)[O-]
InChIInChI=1S/C7H13NO5/c1-5(2)6(13-8(11)12)3-4-7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)
InChIKeyHAJYBKLEDZJPTM-UHFFFAOYSA-N
MW191.18 g/mol
LogP1.08
Rot. Bonds6

About 5-methyl-4-nitrooxyhexanoic acid

5-methyl-4-nitrooxyhexanoic acid (PubChem CID 87960888) has the molecular formula C7H13NO5 and a molecular weight of 191.18 g/mol. Its IUPAC name is 5-methyl-4-nitrooxyhexanoic acid.

Molecular Properties

Compound Name5-methyl-4-nitrooxyhexanoic acid
PubChem CID87960888
Molecular FormulaC7H13NO5
Molecular Weight191.18 g/mol
Exact Mass191.08
IUPAC Name5-methyl-4-nitrooxyhexanoic acid
SMILESCC(C)C(CCC(=O)O)O[N+](=O)[O-]
InChIInChI=1S/C7H13NO5/c1-5(2)6(13-8(11)12)3-4-7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)
InChIKeyHAJYBKLEDZJPTM-UHFFFAOYSA-N
XLogP1.08
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.18
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methylbutan-2-yl (4R,5R)-4,5-dinitrooxyhexanoate
CID 59549886
5-nitrooxyheptanoic acid
CID 76703184
7-nitrooxy-3-oxooctanoic acid
CID 87498204
(2S)-3-methyl-2-nitrooxybutanoic acid
CID 59178206
(1,4-dibromo-3-methylbutan-2-yl) nitrate
CID 18714886
6-(5-carboxy-3-methylpentoxy)-4-methylhexanoic acid
CID 87319600
4-fluoro-5-methylhexanoic acid
CID 83855194
2,3-ditert-butyl-4-nitroheptanedioic acid
CID 88663328
[(2S,3S)-3-hydroxybutan-2-yl] nitrate
CID 131435010
magnesium;hydride;4-methylpentanoic acid
CID 174689724
4-hydroxybutan-2-yl nitrate
CID 122699892
(3S)-3-propan-2-ylhexanedioic acid
CID 71391350

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-nitrooxyhexanoic acid?
The IUPAC name of 5-methyl-4-nitrooxyhexanoic acid (CID 87960888) is 5-methyl-4-nitrooxyhexanoic acid.
What is the SMILES notation for 5-methyl-4-nitrooxyhexanoic acid?
The canonical SMILES for 5-methyl-4-nitrooxyhexanoic acid is CC(C)C(CCC(=O)O)O[N+](=O)[O-].
What is the InChIKey of 5-methyl-4-nitrooxyhexanoic acid?
The InChIKey is HAJYBKLEDZJPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO5/c1-5(2)6(13-8(11)12)3-4-7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 5-methyl-4-nitrooxyhexanoic acid?
5-methyl-4-nitrooxyhexanoic acid has a molecular weight of 191.18 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-nitrooxyhexanoic acid is sourced from PubChem (CID 87960888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).