(3S)-1-hydroperoxy-5-methyl-3-(nitromethyl)hexane

C8H17NO4 — CID 129061331

IUPAC(3S)-1-hydroperoxy-5-methyl-3-(nitromethyl)hexane
SMILESCC(C)C[C@@H](CCOO)C[N+](=O)[O-]
InChIInChI=1S/C8H17NO4/c1-7(2)5-8(3-4-13-12)6-9(10)11/h7-8,12H,3-6H2,1-2H3/t8-/m1/s1
InChIKeyBCXMNSYXPMKWBJ-MRVPVSSYSA-N
MW191.23 g/mol
LogP1.81
Rot. Bonds7

About (3S)-1-hydroperoxy-5-methyl-3-(nitromethyl)hexane

(3S)-1-hydroperoxy-5-methyl-3-(nitromethyl)hexane (PubChem CID 129061331) has the molecular formula C8H17NO4 and a molecular weight of 191.23 g/mol. Its IUPAC name is (3S)-1-hydroperoxy-5-methyl-3-(nitromethyl)hexane.

Molecular Properties

Compound Name(3S)-1-hydroperoxy-5-methyl-3-(nitromethyl)hexane
PubChem CID129061331
Molecular FormulaC8H17NO4
Molecular Weight191.23 g/mol
Exact Mass191.12
IUPAC Name(3S)-1-hydroperoxy-5-methyl-3-(nitromethyl)hexane
SMILESCC(C)C[C@@H](CCOO)C[N+](=O)[O-]
InChIInChI=1S/C8H17NO4/c1-7(2)5-8(3-4-13-12)6-9(10)11/h7-8,12H,3-6H2,1-2H3/t8-/m1/s1
InChIKeyBCXMNSYXPMKWBJ-MRVPVSSYSA-N
XLogP1.81
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.81
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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

carbonic acid;bis(3-ethyl-1-hydroperoxy-5-methylhexane)
CID 173414822
potassium 5-methyl-3-(nitromethyl)hexanoic acid
CID 87239711
[(3S)-5-methyl-3-(nitromethyl)hexyl]-oxidooxidanium;nickel(3+);propane
CID 161360280
1-hydroperoxy-4,6-dimethylheptane
CID 23324453
N-methyl-1-nitropropan-2-amine
CID 55287440
ethyl 2-acetyl-5-methyl-3-(nitromethyl)hexanoate
CID 122657094
4-methyl-2-(2-propan-2-yloxyethyl)pentan-1-ol
CID 66060463
ethyl 2-cyano-5-methyl-3-(nitromethyl)hexanoate
CID 10868456
2-(1-nitropropan-2-yloxy)propane-1,3-diol
CID 163417305
1-hydroperoxy-3-methoxybutane
CID 18475070
1-amino-4-methyl-2-(2-methyl-3-nitropropyl)-5-nitropentan-1-ol
CID 88760932
3-methylbutyl nitrite;nitric acid
CID 87133513

Frequently Asked Questions

What is the IUPAC name of (3S)-1-hydroperoxy-5-methyl-3-(nitromethyl)hexane?
The IUPAC name of (3S)-1-hydroperoxy-5-methyl-3-(nitromethyl)hexane (CID 129061331) is (3S)-1-hydroperoxy-5-methyl-3-(nitromethyl)hexane.
What is the SMILES notation for (3S)-1-hydroperoxy-5-methyl-3-(nitromethyl)hexane?
The canonical SMILES for (3S)-1-hydroperoxy-5-methyl-3-(nitromethyl)hexane is CC(C)C[C@@H](CCOO)C[N+](=O)[O-].
What is the InChIKey of (3S)-1-hydroperoxy-5-methyl-3-(nitromethyl)hexane?
The InChIKey is BCXMNSYXPMKWBJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H17NO4/c1-7(2)5-8(3-4-13-12)6-9(10)11/h7-8,12H,3-6H2,1-2H3/t8-/m1/s1.
What are the key properties of (3S)-1-hydroperoxy-5-methyl-3-(nitromethyl)hexane?
(3S)-1-hydroperoxy-5-methyl-3-(nitromethyl)hexane has a molecular weight of 191.23 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-hydroperoxy-5-methyl-3-(nitromethyl)hexane is sourced from PubChem (CID 129061331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).