5,5-dimethyl-1,1-dinitrohex-1-ene

C8H14N2O4 — CID 154425295

IUPAC5,5-dimethyl-1,1-dinitrohex-1-ene
SMILESCC(C)(C)CCC=C([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C8H14N2O4/c1-8(2,3)6-4-5-7(9(11)12)10(13)14/h5H,4,6H2,1-3H3
InChIKeyRZZVUCJOAJFILG-UHFFFAOYSA-N
MW202.21 g/mol
LogP2.21
Rot. Bonds4

About 5,5-dimethyl-1,1-dinitrohex-1-ene

5,5-dimethyl-1,1-dinitrohex-1-ene (PubChem CID 154425295) has the molecular formula C8H14N2O4 and a molecular weight of 202.21 g/mol. Its IUPAC name is 5,5-dimethyl-1,1-dinitrohex-1-ene.

Molecular Properties

Compound Name5,5-dimethyl-1,1-dinitrohex-1-ene
PubChem CID154425295
Molecular FormulaC8H14N2O4
Molecular Weight202.21 g/mol
Exact Mass202.10
IUPAC Name5,5-dimethyl-1,1-dinitrohex-1-ene
SMILESCC(C)(C)CCC=C([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C8H14N2O4/c1-8(2,3)6-4-5-7(9(11)12)10(13)14/h5H,4,6H2,1-3H3
InChIKeyRZZVUCJOAJFILG-UHFFFAOYSA-N
XLogP2.21
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 5,5-dimethyl-1,1-dinitrohex-1-ene?
The IUPAC name of 5,5-dimethyl-1,1-dinitrohex-1-ene (CID 154425295) is 5,5-dimethyl-1,1-dinitrohex-1-ene.
What is the SMILES notation for 5,5-dimethyl-1,1-dinitrohex-1-ene?
The canonical SMILES for 5,5-dimethyl-1,1-dinitrohex-1-ene is CC(C)(C)CCC=C([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 5,5-dimethyl-1,1-dinitrohex-1-ene?
The InChIKey is RZZVUCJOAJFILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O4/c1-8(2,3)6-4-5-7(9(11)12)10(13)14/h5H,4,6H2,1-3H3.
What are the key properties of 5,5-dimethyl-1,1-dinitrohex-1-ene?
5,5-dimethyl-1,1-dinitrohex-1-ene has a molecular weight of 202.21 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1,1-dinitrohex-1-ene is sourced from PubChem (CID 154425295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).