7-nitrooxy-3-oxooctanoic acid

C8H13NO6 — CID 87498204

IUPAC7-nitrooxy-3-oxooctanoic acid
SMILESCC(CCCC(=O)CC(=O)O)O[N+](=O)[O-]
InChIInChI=1S/C8H13NO6/c1-6(15-9(13)14)3-2-4-7(10)5-8(11)12/h6H,2-5H2,1H3,(H,11,12)
InChIKeyHUQUKYJWCGSRPV-UHFFFAOYSA-N
MW219.19 g/mol
LogP0.80
Rot. Bonds8

About 7-nitrooxy-3-oxooctanoic acid

7-nitrooxy-3-oxooctanoic acid (PubChem CID 87498204) has the molecular formula C8H13NO6 and a molecular weight of 219.19 g/mol. Its IUPAC name is 7-nitrooxy-3-oxooctanoic acid.

Molecular Properties

Compound Name7-nitrooxy-3-oxooctanoic acid
PubChem CID87498204
Molecular FormulaC8H13NO6
Molecular Weight219.19 g/mol
Exact Mass219.07
IUPAC Name7-nitrooxy-3-oxooctanoic acid
SMILESCC(CCCC(=O)CC(=O)O)O[N+](=O)[O-]
InChIInChI=1S/C8H13NO6/c1-6(15-9(13)14)3-2-4-7(10)5-8(11)12/h6H,2-5H2,1H3,(H,11,12)
InChIKeyHUQUKYJWCGSRPV-UHFFFAOYSA-N
XLogP0.80
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

5-methoxyhexan-2-yl nitrate
CID 20669423
[(7R)-1-chloro-7-nitrooxyoctyl] hydrogen carbonate
CID 87571565
4-hydroxybutan-2-yl nitrate
CID 122699892
5-methylheptan-2-yl nitrate
CID 139910400
13-methyl-3-oxotetradecanoic acid
CID 171037403
11-hydroxy-3-oxododecanoic acid
CID 644255
5-nitrooxyheptanoic acid
CID 76703184
(4-nitrophenyl) 5-nitrooxyhexanoate
CID 87101565
5-methyl-4-nitrooxyhexanoic acid
CID 87960888
3,16-dioxooctadecanedioic acid
CID 22644280
[(2R,4R)-4-nitrooxypentan-2-yl] nitrate;hydrate
CID 165359880
6-methoxy-3-oxohexanoic acid
CID 57018252

Frequently Asked Questions

What is the IUPAC name of 7-nitrooxy-3-oxooctanoic acid?
The IUPAC name of 7-nitrooxy-3-oxooctanoic acid (CID 87498204) is 7-nitrooxy-3-oxooctanoic acid.
What is the SMILES notation for 7-nitrooxy-3-oxooctanoic acid?
The canonical SMILES for 7-nitrooxy-3-oxooctanoic acid is CC(CCCC(=O)CC(=O)O)O[N+](=O)[O-].
What is the InChIKey of 7-nitrooxy-3-oxooctanoic acid?
The InChIKey is HUQUKYJWCGSRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO6/c1-6(15-9(13)14)3-2-4-7(10)5-8(11)12/h6H,2-5H2,1H3,(H,11,12).
What are the key properties of 7-nitrooxy-3-oxooctanoic acid?
7-nitrooxy-3-oxooctanoic acid has a molecular weight of 219.19 g/mol, XLogP of 0.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitrooxy-3-oxooctanoic acid is sourced from PubChem (CID 87498204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).