[7-oxo-2-(trideuteriomethyl)oct-1-en-3-yl] acetate

C11H18O3 — CID 100967007

IUPAC[7-oxo-2-(trideuteriomethyl)oct-1-en-3-yl] acetate
SMILES[2H]C([2H])([2H])C(=C)C(CCCC(C)=O)OC(C)=O
InChIInChI=1S/C11H18O3/c1-8(2)11(14-10(4)13)7-5-6-9(3)12/h11H,1,5-7H2,2-4H3/i2D3
InChIKeyQLKWBFZKWYFABW-BMSJAHLVSA-N
MW201.28 g/mol
LogP2.25
Rot. Bonds7

About [7-oxo-2-(trideuteriomethyl)oct-1-en-3-yl] acetate

[7-oxo-2-(trideuteriomethyl)oct-1-en-3-yl] acetate (PubChem CID 100967007) has the molecular formula C11H18O3 and a molecular weight of 201.28 g/mol. Its IUPAC name is [7-oxo-2-(trideuteriomethyl)oct-1-en-3-yl] acetate.

Molecular Properties

Compound Name[7-oxo-2-(trideuteriomethyl)oct-1-en-3-yl] acetate
PubChem CID100967007
Molecular FormulaC11H18O3
Molecular Weight201.28 g/mol
Exact Mass201.14
IUPAC Name[7-oxo-2-(trideuteriomethyl)oct-1-en-3-yl] acetate
SMILES[2H]C([2H])([2H])C(=C)C(CCCC(C)=O)OC(C)=O
InChIInChI=1S/C11H18O3/c1-8(2)11(14-10(4)13)7-5-6-9(3)12/h11H,1,5-7H2,2-4H3/i2D3
InChIKeyQLKWBFZKWYFABW-BMSJAHLVSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.28
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-methylidenenonanoate
CID 10703126
Ethyl 2-methylideneoctanoate
CID 12456491
Ethyl 2-methylidenedecanoate
CID 13191418
Ethyl 2-methylideneundecanoate
CID 10561236
Ethyl 2-ethenylidenedecanoate
CID 101901701
8-Oxonon-1-en-4-yl prop-2-enoate
CID 76511520
8-Oxonon-1-en-3-yl acetate
CID 101665204
(6-Methylidene-9-oxodecyl) acetate
CID 102259507
7-Oxooct-1-en-3-yl acetate
CID 134896988
Ethyl 9-methyl-7-oxodec-9-enoate
CID 135006984
Ethyl 2-methylidene-6-oxononanoate
CID 138965939
1-Oxacyclopentadecan-2-one, 15-isopropenyl
CID 557450

Frequently Asked Questions

What is the IUPAC name of [7-oxo-2-(trideuteriomethyl)oct-1-en-3-yl] acetate?
The IUPAC name of [7-oxo-2-(trideuteriomethyl)oct-1-en-3-yl] acetate (CID 100967007) is [7-oxo-2-(trideuteriomethyl)oct-1-en-3-yl] acetate.
What is the SMILES notation for [7-oxo-2-(trideuteriomethyl)oct-1-en-3-yl] acetate?
The canonical SMILES for [7-oxo-2-(trideuteriomethyl)oct-1-en-3-yl] acetate is [2H]C([2H])([2H])C(=C)C(CCCC(C)=O)OC(C)=O.
What is the InChIKey of [7-oxo-2-(trideuteriomethyl)oct-1-en-3-yl] acetate?
The InChIKey is QLKWBFZKWYFABW-BMSJAHLVSA-N. The full InChI is InChI=1S/C11H18O3/c1-8(2)11(14-10(4)13)7-5-6-9(3)12/h11H,1,5-7H2,2-4H3/i2D3.
What are the key properties of [7-oxo-2-(trideuteriomethyl)oct-1-en-3-yl] acetate?
[7-oxo-2-(trideuteriomethyl)oct-1-en-3-yl] acetate has a molecular weight of 201.28 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-oxo-2-(trideuteriomethyl)oct-1-en-3-yl] acetate is sourced from PubChem (CID 100967007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).