2-ethyl-1-(2-ethylheptoxy)-4-nitrobenzene;heptane;propane

C27H51NO3 — CID 144980214

IUPAC2-ethyl-1-(2-ethylheptoxy)-4-nitrobenzene;heptane;propane
SMILESCCC.CCCCCC(CC)COc1ccc([N+](=O)[O-])cc1CC.CCCCCCC
InChIInChI=1S/C17H27NO3.C7H16.C3H8/c1-4-7-8-9-14(5-2)13-21-17-11-10-16(18(19)20)12-15(17)6-3;1-3-5-7-6-4-2;1-3-2/h10-12,14H,4-9,13H2,1-3H3;3-7H2,1-2H3;3H2,1-2H3
InChIKeyRNSOFFAZJLHQKO-UHFFFAOYSA-N
MW437.71 g/mol
LogP9.54
Rot. Bonds14

About 2-ethyl-1-(2-ethylheptoxy)-4-nitrobenzene;heptane;propane

2-ethyl-1-(2-ethylheptoxy)-4-nitrobenzene;heptane;propane (PubChem CID 144980214) has the molecular formula C27H51NO3 and a molecular weight of 437.71 g/mol. Its IUPAC name is 2-ethyl-1-(2-ethylheptoxy)-4-nitrobenzene;heptane;propane.

Molecular Properties

Compound Name2-ethyl-1-(2-ethylheptoxy)-4-nitrobenzene;heptane;propane
PubChem CID144980214
Molecular FormulaC27H51NO3
Molecular Weight437.71 g/mol
Exact Mass437.39
IUPAC Name2-ethyl-1-(2-ethylheptoxy)-4-nitrobenzene;heptane;propane
SMILESCCC.CCCCCC(CC)COc1ccc([N+](=O)[O-])cc1CC.CCCCCCC
InChIInChI=1S/C17H27NO3.C7H16.C3H8/c1-4-7-8-9-14(5-2)13-21-17-11-10-16(18(19)20)12-15(17)6-3;1-3-5-7-6-4-2;1-3-2/h10-12,14H,4-9,13H2,1-3H3;3-7H2,1-2H3;3H2,1-2H3
InChIKeyRNSOFFAZJLHQKO-UHFFFAOYSA-N
XLogP9.54
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.71
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-ethyl-1-(2-ethylheptoxy)-4-nitrobenzene;heptane;propane?
The IUPAC name of 2-ethyl-1-(2-ethylheptoxy)-4-nitrobenzene;heptane;propane (CID 144980214) is 2-ethyl-1-(2-ethylheptoxy)-4-nitrobenzene;heptane;propane.
What is the SMILES notation for 2-ethyl-1-(2-ethylheptoxy)-4-nitrobenzene;heptane;propane?
The canonical SMILES for 2-ethyl-1-(2-ethylheptoxy)-4-nitrobenzene;heptane;propane is CCC.CCCCCC(CC)COc1ccc([N+](=O)[O-])cc1CC.CCCCCCC.
What is the InChIKey of 2-ethyl-1-(2-ethylheptoxy)-4-nitrobenzene;heptane;propane?
The InChIKey is RNSOFFAZJLHQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3.C7H16.C3H8/c1-4-7-8-9-14(5-2)13-21-17-11-10-16(18(19)20)12-15(17)6-3;1-3-5-7-6-4-2;1-3-2/h10-12,14H,4-9,13H2,1-3H3;3-7H2,1-2H3;3H2,1-2H3.
What are the key properties of 2-ethyl-1-(2-ethylheptoxy)-4-nitrobenzene;heptane;propane?
2-ethyl-1-(2-ethylheptoxy)-4-nitrobenzene;heptane;propane has a molecular weight of 437.71 g/mol, XLogP of 9.54, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(2-ethylheptoxy)-4-nitrobenzene;heptane;propane is sourced from PubChem (CID 144980214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).