(2,6-dimethyl-6-nitrohept-2-en-4-yl) acetate

C11H19NO4 — CID 91999775

IUPAC(2,6-dimethyl-6-nitrohept-2-en-4-yl) acetate
SMILESCC(=O)OC(C=C(C)C)CC(C)(C)[N+](=O)[O-]
InChIInChI=1S/C11H19NO4/c1-8(2)6-10(16-9(3)13)7-11(4,5)12(14)15/h6,10H,7H2,1-5H3
InChIKeyOWAIYTCPIMNAJS-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.33
Rot. Bonds5

About (2,6-dimethyl-6-nitrohept-2-en-4-yl) acetate

(2,6-dimethyl-6-nitrohept-2-en-4-yl) acetate (PubChem CID 91999775) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is (2,6-dimethyl-6-nitrohept-2-en-4-yl) acetate.

Molecular Properties

Compound Name(2,6-dimethyl-6-nitrohept-2-en-4-yl) acetate
PubChem CID91999775
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name(2,6-dimethyl-6-nitrohept-2-en-4-yl) acetate
SMILESCC(=O)OC(C=C(C)C)CC(C)(C)[N+](=O)[O-]
InChIInChI=1S/C11H19NO4/c1-8(2)6-10(16-9(3)13)7-11(4,5)12(14)15/h6,10H,7H2,1-5H3
InChIKeyOWAIYTCPIMNAJS-UHFFFAOYSA-N
XLogP2.33
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

ethyl (E)-6-acetyloxy-7-methyl-7-nitrooct-2-enoate
CID 11536555
(2,6-Dimethyl-6-nitrosohept-2-en-4-yl) acetate
CID 91999776

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-6-nitrohept-2-en-4-yl) acetate?
The IUPAC name of (2,6-dimethyl-6-nitrohept-2-en-4-yl) acetate (CID 91999775) is (2,6-dimethyl-6-nitrohept-2-en-4-yl) acetate.
What is the SMILES notation for (2,6-dimethyl-6-nitrohept-2-en-4-yl) acetate?
The canonical SMILES for (2,6-dimethyl-6-nitrohept-2-en-4-yl) acetate is CC(=O)OC(C=C(C)C)CC(C)(C)[N+](=O)[O-].
What is the InChIKey of (2,6-dimethyl-6-nitrohept-2-en-4-yl) acetate?
The InChIKey is OWAIYTCPIMNAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-8(2)6-10(16-9(3)13)7-11(4,5)12(14)15/h6,10H,7H2,1-5H3.
What are the key properties of (2,6-dimethyl-6-nitrohept-2-en-4-yl) acetate?
(2,6-dimethyl-6-nitrohept-2-en-4-yl) acetate has a molecular weight of 229.28 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-6-nitrohept-2-en-4-yl) acetate is sourced from PubChem (CID 91999775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).