4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl nitrate

C13H17NO7 — CID 71525758

IUPAC4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl nitrate
SMILESCOC1=C(OC)C(=O)C(CCCCO[N+](=O)[O-])=C(C)C1=O
InChIInChI=1S/C13H17NO7/c1-8-9(6-4-5-7-21-14(17)18)11(16)13(20-3)12(19-2)10(8)15/h4-7H2,1-3H3
InChIKeyGDMZEVAXUGOACP-UHFFFAOYSA-N
MW299.28 g/mol
LogP1.34
Rot. Bonds8

About 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl nitrate

4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl nitrate (PubChem CID 71525758) has the molecular formula C13H17NO7 and a molecular weight of 299.28 g/mol. Its IUPAC name is 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl nitrate.

Molecular Properties

Compound Name4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl nitrate
PubChem CID71525758
Molecular FormulaC13H17NO7
Molecular Weight299.28 g/mol
Exact Mass299.10
IUPAC Name4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl nitrate
SMILESCOC1=C(OC)C(=O)C(CCCCO[N+](=O)[O-])=C(C)C1=O
InChIInChI=1S/C13H17NO7/c1-8-9(6-4-5-7-21-14(17)18)11(16)13(20-3)12(19-2)10(8)15/h4-7H2,1-3H3
InChIKeyGDMZEVAXUGOACP-UHFFFAOYSA-N
XLogP1.34
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl nitrate?
The IUPAC name of 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl nitrate (CID 71525758) is 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl nitrate.
What is the SMILES notation for 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl nitrate?
The canonical SMILES for 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl nitrate is COC1=C(OC)C(=O)C(CCCCO[N+](=O)[O-])=C(C)C1=O.
What is the InChIKey of 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl nitrate?
The InChIKey is GDMZEVAXUGOACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO7/c1-8-9(6-4-5-7-21-14(17)18)11(16)13(20-3)12(19-2)10(8)15/h4-7H2,1-3H3.
What are the key properties of 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl nitrate?
4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl nitrate has a molecular weight of 299.28 g/mol, XLogP of 1.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl nitrate is sourced from PubChem (CID 71525758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).