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

C20H29NO7 — CID 86304386

IUPAC6-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)OCCCCCCO[N+](=O)[O-])=C(C)C1=O
InChIInChI=1S/C20H29NO7/c1-13-14(2)19(24)17(15(3)18(13)23)20(4,5)12-16(22)27-10-8-6-7-9-11-28-21(25)26/h6-12H2,1-5H3
InChIKeyAXFXYDSSESJZFA-UHFFFAOYSA-N
MW395.45 g/mol
LogP3.52
Rot. Bonds11

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

6-nitrooxyhexyl 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate (PubChem CID 86304386) has the molecular formula C20H29NO7 and a molecular weight of 395.45 g/mol. Its IUPAC name is 6-nitrooxyhexyl 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate.

Molecular Properties

Compound Name6-nitrooxyhexyl 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate
PubChem CID86304386
Molecular FormulaC20H29NO7
Molecular Weight395.45 g/mol
Exact Mass395.19
IUPAC Name6-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)OCCCCCCO[N+](=O)[O-])=C(C)C1=O
InChIInChI=1S/C20H29NO7/c1-13-14(2)19(24)17(15(3)18(13)23)20(4,5)12-16(22)27-10-8-6-7-9-11-28-21(25)26/h6-12H2,1-5H3
InChIKeyAXFXYDSSESJZFA-UHFFFAOYSA-N
XLogP3.52
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 53.52
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 6-nitrooxyhexyl 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate?
The IUPAC name of 6-nitrooxyhexyl 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate (CID 86304386) is 6-nitrooxyhexyl 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate.
What is the SMILES notation for 6-nitrooxyhexyl 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate?
The canonical SMILES for 6-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)OCCCCCCO[N+](=O)[O-])=C(C)C1=O.
What is the InChIKey of 6-nitrooxyhexyl 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate?
The InChIKey is AXFXYDSSESJZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO7/c1-13-14(2)19(24)17(15(3)18(13)23)20(4,5)12-16(22)27-10-8-6-7-9-11-28-21(25)26/h6-12H2,1-5H3.
What are the key properties of 6-nitrooxyhexyl 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate?
6-nitrooxyhexyl 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate has a molecular weight of 395.45 g/mol, XLogP of 3.52, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitrooxyhexyl 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate is sourced from PubChem (CID 86304386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).