3,3-dimethylhex-1-ene;7-methyl-4-nitro-2,1,3-benzoxadiazole;propane

C18H29N3O3 — CID 144531295

IUPAC3,3-dimethylhex-1-ene;7-methyl-4-nitro-2,1,3-benzoxadiazole;propane
SMILESC=CC(C)(C)CCC.CCC.Cc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C8H16.C7H5N3O3.C3H8/c1-5-7-8(3,4)6-2;1-4-2-3-5(10(11)12)7-6(4)8-13-9-7;1-3-2/h6H,2,5,7H2,1,3-4H3;2-3H,1H3;3H2,1-2H3
InChIKeyZPGGCOUWJTUBAS-UHFFFAOYSA-N
MW335.45 g/mol
LogP5.85
Rot. Bonds4

About 3,3-dimethylhex-1-ene;7-methyl-4-nitro-2,1,3-benzoxadiazole;propane

3,3-dimethylhex-1-ene;7-methyl-4-nitro-2,1,3-benzoxadiazole;propane (PubChem CID 144531295) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 3,3-dimethylhex-1-ene;7-methyl-4-nitro-2,1,3-benzoxadiazole;propane.

Molecular Properties

Compound Name3,3-dimethylhex-1-ene;7-methyl-4-nitro-2,1,3-benzoxadiazole;propane
PubChem CID144531295
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name3,3-dimethylhex-1-ene;7-methyl-4-nitro-2,1,3-benzoxadiazole;propane
SMILESC=CC(C)(C)CCC.CCC.Cc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C8H16.C7H5N3O3.C3H8/c1-5-7-8(3,4)6-2;1-4-2-3-5(10(11)12)7-6(4)8-13-9-7;1-3-2/h6H,2,5,7H2,1,3-4H3;2-3H,1H3;3H2,1-2H3
InChIKeyZPGGCOUWJTUBAS-UHFFFAOYSA-N
XLogP5.85
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.45
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 3,3-dimethylhex-1-ene;7-methyl-4-nitro-2,1,3-benzoxadiazole;propane?
The IUPAC name of 3,3-dimethylhex-1-ene;7-methyl-4-nitro-2,1,3-benzoxadiazole;propane (CID 144531295) is 3,3-dimethylhex-1-ene;7-methyl-4-nitro-2,1,3-benzoxadiazole;propane.
What is the SMILES notation for 3,3-dimethylhex-1-ene;7-methyl-4-nitro-2,1,3-benzoxadiazole;propane?
The canonical SMILES for 3,3-dimethylhex-1-ene;7-methyl-4-nitro-2,1,3-benzoxadiazole;propane is C=CC(C)(C)CCC.CCC.Cc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of 3,3-dimethylhex-1-ene;7-methyl-4-nitro-2,1,3-benzoxadiazole;propane?
The InChIKey is ZPGGCOUWJTUBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16.C7H5N3O3.C3H8/c1-5-7-8(3,4)6-2;1-4-2-3-5(10(11)12)7-6(4)8-13-9-7;1-3-2/h6H,2,5,7H2,1,3-4H3;2-3H,1H3;3H2,1-2H3.
What are the key properties of 3,3-dimethylhex-1-ene;7-methyl-4-nitro-2,1,3-benzoxadiazole;propane?
3,3-dimethylhex-1-ene;7-methyl-4-nitro-2,1,3-benzoxadiazole;propane has a molecular weight of 335.45 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylhex-1-ene;7-methyl-4-nitro-2,1,3-benzoxadiazole;propane is sourced from PubChem (CID 144531295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).