(6-aminooxy-5-nitrooxyhexyl) 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate

C20H30N2O8 — CID 129018304

IUPAC(6-aminooxy-5-nitrooxyhexyl) 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate
SMILESCC1=C(C)C(=O)C(C(C)(C)CC(=O)OCCCCC(CON)O[N+](=O)[O-])=C(C)C1=O
InChIInChI=1S/C20H30N2O8/c1-12-13(2)19(25)17(14(3)18(12)24)20(4,5)10-16(23)28-9-7-6-8-15(11-29-21)30-22(26)27/h15H,6-11,21H2,1-5H3
InChIKeyWVMMWKAHIBBAJZ-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.39
Rot. Bonds12

About (6-aminooxy-5-nitrooxyhexyl) 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate

(6-aminooxy-5-nitrooxyhexyl) 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate (PubChem CID 129018304) has the molecular formula C20H30N2O8 and a molecular weight of 426.47 g/mol. Its IUPAC name is (6-aminooxy-5-nitrooxyhexyl) 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate.

Molecular Properties

Compound Name(6-aminooxy-5-nitrooxyhexyl) 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate
PubChem CID129018304
Molecular FormulaC20H30N2O8
Molecular Weight426.47 g/mol
Exact Mass426.20
IUPAC Name(6-aminooxy-5-nitrooxyhexyl) 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate
SMILESCC1=C(C)C(=O)C(C(C)(C)CC(=O)OCCCCC(CON)O[N+](=O)[O-])=C(C)C1=O
InChIInChI=1S/C20H30N2O8/c1-12-13(2)19(25)17(14(3)18(12)24)20(4,5)10-16(23)28-9-7-6-8-15(11-29-21)30-22(26)27/h15H,6-11,21H2,1-5H3
InChIKeyWVMMWKAHIBBAJZ-UHFFFAOYSA-N
XLogP2.39
TPSA148.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-aminooxy-5-nitrooxyhexyl) 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate?
The IUPAC name of (6-aminooxy-5-nitrooxyhexyl) 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate (CID 129018304) is (6-aminooxy-5-nitrooxyhexyl) 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate.
What is the SMILES notation for (6-aminooxy-5-nitrooxyhexyl) 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate?
The canonical SMILES for (6-aminooxy-5-nitrooxyhexyl) 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate is CC1=C(C)C(=O)C(C(C)(C)CC(=O)OCCCCC(CON)O[N+](=O)[O-])=C(C)C1=O.
What is the InChIKey of (6-aminooxy-5-nitrooxyhexyl) 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate?
The InChIKey is WVMMWKAHIBBAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O8/c1-12-13(2)19(25)17(14(3)18(12)24)20(4,5)10-16(23)28-9-7-6-8-15(11-29-21)30-22(26)27/h15H,6-11,21H2,1-5H3.
What are the key properties of (6-aminooxy-5-nitrooxyhexyl) 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate?
(6-aminooxy-5-nitrooxyhexyl) 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate has a molecular weight of 426.47 g/mol, XLogP of 2.39, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6-aminooxy-5-nitrooxyhexyl) 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate is sourced from PubChem (CID 129018304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).