3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl 4-nitrooxybutanoate

C16H21NO9 — CID 118438222

IUPAC3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl 4-nitrooxybutanoate
SMILESCOC1=C(OC)C(=O)C(CCCOC(=O)CCCO[N+](=O)[O-])=C(C)C1=O
InChIInChI=1S/C16H21NO9/c1-10-11(14(20)16(24-3)15(23-2)13(10)19)6-4-8-25-12(18)7-5-9-26-17(21)22/h4-9H2,1-3H3
InChIKeyNRUMTURYXLUKGD-UHFFFAOYSA-N
MW371.34 g/mol
LogP1.27
Rot. Bonds11

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

3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl 4-nitrooxybutanoate (PubChem CID 118438222) has the molecular formula C16H21NO9 and a molecular weight of 371.34 g/mol. Its IUPAC name is 3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl 4-nitrooxybutanoate.

Molecular Properties

Compound Name3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl 4-nitrooxybutanoate
PubChem CID118438222
Molecular FormulaC16H21NO9
Molecular Weight371.34 g/mol
Exact Mass371.12
IUPAC Name3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl 4-nitrooxybutanoate
SMILESCOC1=C(OC)C(=O)C(CCCOC(=O)CCCO[N+](=O)[O-])=C(C)C1=O
InChIInChI=1S/C16H21NO9/c1-10-11(14(20)16(24-3)15(23-2)13(10)19)6-4-8-25-12(18)7-5-9-26-17(21)22/h4-9H2,1-3H3
InChIKeyNRUMTURYXLUKGD-UHFFFAOYSA-N
XLogP1.27
TPSA131.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 51.27
H-Bond Donors ≤ 50
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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Related Compounds

4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl nitrate
CID 71525758
ethane;4-nitrooxybutyl 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-phenylbutanoate
CID 144733134
10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl acetate
CID 11090205
3-nitrooxypropyl heptanoate
CID 143381439
2-hexyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 15294744
2,3-dimethoxy-5-methyl-6-[(E)-8-nitroheptadec-8-enyl]cyclohexa-2,5-diene-1,4-dione
CID 167227129
6-(6-nitrooxyhexanoyloxy)hexanoic acid
CID 155796489
4-nitrooxybutyl 4-phenyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate
CID 86304534
tert-butyl 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl carbonate;2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 161199791
bis[11-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecan-2-yloxy]-oxoazanium
CID 90097577
2-[10-(4-chlorophenoxy)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 66764734
2-(8,8-dideuterio-10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 72710864

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl 4-nitrooxybutanoate?
The IUPAC name of 3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl 4-nitrooxybutanoate (CID 118438222) is 3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl 4-nitrooxybutanoate.
What is the SMILES notation for 3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl 4-nitrooxybutanoate?
The canonical SMILES for 3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl 4-nitrooxybutanoate is COC1=C(OC)C(=O)C(CCCOC(=O)CCCO[N+](=O)[O-])=C(C)C1=O.
What is the InChIKey of 3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl 4-nitrooxybutanoate?
The InChIKey is NRUMTURYXLUKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO9/c1-10-11(14(20)16(24-3)15(23-2)13(10)19)6-4-8-25-12(18)7-5-9-26-17(21)22/h4-9H2,1-3H3.
What are the key properties of 3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl 4-nitrooxybutanoate?
3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl 4-nitrooxybutanoate has a molecular weight of 371.34 g/mol, XLogP of 1.27, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl 4-nitrooxybutanoate is sourced from PubChem (CID 118438222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).