[(3R)-3-ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl] acetate

C12H18O3 — CID 162950046

IUPAC[(3R)-3-ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl] acetate
SMILESC=C[C@@H](C(=O)C(=C)C)C(C)(C)OC(C)=O
InChIInChI=1S/C12H18O3/c1-7-10(11(14)8(2)3)12(5,6)15-9(4)13/h7,10H,1-2H2,3-6H3/t10-/m0/s1
InChIKeyVPMVJFOMTNSSGR-JTQLQIEISA-N
MW210.27 g/mol
LogP2.28
Rot. Bonds5

About [(3R)-3-ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl] acetate

[(3R)-3-ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl] acetate (PubChem CID 162950046) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is [(3R)-3-ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl] acetate.

Molecular Properties

Compound Name[(3R)-3-ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl] acetate
PubChem CID162950046
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name[(3R)-3-ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl] acetate
SMILESC=C[C@@H](C(=O)C(=C)C)C(C)(C)OC(C)=O
InChIInChI=1S/C12H18O3/c1-7-10(11(14)8(2)3)12(5,6)15-9(4)13/h7,10H,1-2H2,3-6H3/t10-/m0/s1
InChIKeyVPMVJFOMTNSSGR-JTQLQIEISA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl] acetate?
The IUPAC name of [(3R)-3-ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl] acetate (CID 162950046) is [(3R)-3-ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl] acetate.
What is the SMILES notation for [(3R)-3-ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl] acetate?
The canonical SMILES for [(3R)-3-ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl] acetate is C=C[C@@H](C(=O)C(=C)C)C(C)(C)OC(C)=O.
What is the InChIKey of [(3R)-3-ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl] acetate?
The InChIKey is VPMVJFOMTNSSGR-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18O3/c1-7-10(11(14)8(2)3)12(5,6)15-9(4)13/h7,10H,1-2H2,3-6H3/t10-/m0/s1.
What are the key properties of [(3R)-3-ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl] acetate?
[(3R)-3-ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl] acetate has a molecular weight of 210.27 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl] acetate is sourced from PubChem (CID 162950046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).