3-[4-(3-hydroxy-2,2-dinitropropoxy)-2,2,6,6-tetranitroheptan-4-yl]oxy-2,2-dinitropropan-1-ol

C13H20N8O20 — CID 90774867

IUPAC3-[4-(3-hydroxy-2,2-dinitropropoxy)-2,2,6,6-tetranitroheptan-4-yl]oxy-2,2-dinitropropan-1-ol
SMILESCC(CC(CC(C)([N+](=O)[O-])[N+](=O)[O-])(OCC(CO)([N+](=O)[O-])[N+](=O)[O-])OCC(CO)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C13H20N8O20/c1-9(14(24)25,15(26)27)3-13(4-10(2,16(28)29)17(30)31,40-7-11(5-22,18(32)33)19(34)35)41-8-12(6-23,20(36)37)21(38)39/h22-23H,3-8H2,1-2H3
InChIKeyAWCDVXFUXKJMNY-UHFFFAOYSA-N
MW608.34 g/mol
LogP-2.48
Rot. Bonds20

About 3-[4-(3-hydroxy-2,2-dinitropropoxy)-2,2,6,6-tetranitroheptan-4-yl]oxy-2,2-dinitropropan-1-ol

3-[4-(3-hydroxy-2,2-dinitropropoxy)-2,2,6,6-tetranitroheptan-4-yl]oxy-2,2-dinitropropan-1-ol (PubChem CID 90774867) has the molecular formula C13H20N8O20 and a molecular weight of 608.34 g/mol. Its IUPAC name is 3-[4-(3-hydroxy-2,2-dinitropropoxy)-2,2,6,6-tetranitroheptan-4-yl]oxy-2,2-dinitropropan-1-ol.

Molecular Properties

Compound Name3-[4-(3-hydroxy-2,2-dinitropropoxy)-2,2,6,6-tetranitroheptan-4-yl]oxy-2,2-dinitropropan-1-ol
PubChem CID90774867
Molecular FormulaC13H20N8O20
Molecular Weight608.34 g/mol
Exact Mass608.08
IUPAC Name3-[4-(3-hydroxy-2,2-dinitropropoxy)-2,2,6,6-tetranitroheptan-4-yl]oxy-2,2-dinitropropan-1-ol
SMILESCC(CC(CC(C)([N+](=O)[O-])[N+](=O)[O-])(OCC(CO)([N+](=O)[O-])[N+](=O)[O-])OCC(CO)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C13H20N8O20/c1-9(14(24)25,15(26)27)3-13(4-10(2,16(28)29)17(30)31,40-7-11(5-22,18(32)33)19(34)35)41-8-12(6-23,20(36)37)21(38)39/h22-23H,3-8H2,1-2H3
InChIKeyAWCDVXFUXKJMNY-UHFFFAOYSA-N
XLogP-2.48
TPSA404.04 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.34
LogP ≤ 5-2.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 3-[4-(3-hydroxy-2,2-dinitropropoxy)-2,2,6,6-tetranitroheptan-4-yl]oxy-2,2-dinitropropan-1-ol?
The IUPAC name of 3-[4-(3-hydroxy-2,2-dinitropropoxy)-2,2,6,6-tetranitroheptan-4-yl]oxy-2,2-dinitropropan-1-ol (CID 90774867) is 3-[4-(3-hydroxy-2,2-dinitropropoxy)-2,2,6,6-tetranitroheptan-4-yl]oxy-2,2-dinitropropan-1-ol.
What is the SMILES notation for 3-[4-(3-hydroxy-2,2-dinitropropoxy)-2,2,6,6-tetranitroheptan-4-yl]oxy-2,2-dinitropropan-1-ol?
The canonical SMILES for 3-[4-(3-hydroxy-2,2-dinitropropoxy)-2,2,6,6-tetranitroheptan-4-yl]oxy-2,2-dinitropropan-1-ol is CC(CC(CC(C)([N+](=O)[O-])[N+](=O)[O-])(OCC(CO)([N+](=O)[O-])[N+](=O)[O-])OCC(CO)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 3-[4-(3-hydroxy-2,2-dinitropropoxy)-2,2,6,6-tetranitroheptan-4-yl]oxy-2,2-dinitropropan-1-ol?
The InChIKey is AWCDVXFUXKJMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N8O20/c1-9(14(24)25,15(26)27)3-13(4-10(2,16(28)29)17(30)31,40-7-11(5-22,18(32)33)19(34)35)41-8-12(6-23,20(36)37)21(38)39/h22-23H,3-8H2,1-2H3.
What are the key properties of 3-[4-(3-hydroxy-2,2-dinitropropoxy)-2,2,6,6-tetranitroheptan-4-yl]oxy-2,2-dinitropropan-1-ol?
3-[4-(3-hydroxy-2,2-dinitropropoxy)-2,2,6,6-tetranitroheptan-4-yl]oxy-2,2-dinitropropan-1-ol has a molecular weight of 608.34 g/mol, XLogP of -2.48, 20 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-hydroxy-2,2-dinitropropoxy)-2,2,6,6-tetranitroheptan-4-yl]oxy-2,2-dinitropropan-1-ol is sourced from PubChem (CID 90774867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).