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

C11H19NO3 — CID 91999776

IUPAC(2,6-dimethyl-6-nitrosohept-2-en-4-yl) acetate
SMILESCC(=O)OC(C=C(C)C)CC(C)(C)N=O
InChIInChI=1S/C11H19NO3/c1-8(2)6-10(15-9(3)13)7-11(4,5)12-14/h6,10H,7H2,1-5H3
InChIKeyOIIDQWWVLVWXGW-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.82
Rot. Bonds5

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

(2,6-dimethyl-6-nitrosohept-2-en-4-yl) acetate (PubChem CID 91999776) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is (2,6-dimethyl-6-nitrosohept-2-en-4-yl) acetate.

Molecular Properties

Compound Name(2,6-dimethyl-6-nitrosohept-2-en-4-yl) acetate
PubChem CID91999776
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name(2,6-dimethyl-6-nitrosohept-2-en-4-yl) acetate
SMILESCC(=O)OC(C=C(C)C)CC(C)(C)N=O
InChIInChI=1S/C11H19NO3/c1-8(2)6-10(15-9(3)13)7-11(4,5)12-14/h6,10H,7H2,1-5H3
InChIKeyOIIDQWWVLVWXGW-UHFFFAOYSA-N
XLogP2.82
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-6-nitrosohept-2-en-4-yl) acetate?
The IUPAC name of (2,6-dimethyl-6-nitrosohept-2-en-4-yl) acetate (CID 91999776) is (2,6-dimethyl-6-nitrosohept-2-en-4-yl) acetate.
What is the SMILES notation for (2,6-dimethyl-6-nitrosohept-2-en-4-yl) acetate?
The canonical SMILES for (2,6-dimethyl-6-nitrosohept-2-en-4-yl) acetate is CC(=O)OC(C=C(C)C)CC(C)(C)N=O.
What is the InChIKey of (2,6-dimethyl-6-nitrosohept-2-en-4-yl) acetate?
The InChIKey is OIIDQWWVLVWXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-8(2)6-10(15-9(3)13)7-11(4,5)12-14/h6,10H,7H2,1-5H3.
What are the key properties of (2,6-dimethyl-6-nitrosohept-2-en-4-yl) acetate?
(2,6-dimethyl-6-nitrosohept-2-en-4-yl) acetate has a molecular weight of 213.28 g/mol, XLogP of 2.82, 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-nitrosohept-2-en-4-yl) acetate is sourced from PubChem (CID 91999776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).