[(3R)-6-methyl-2-oxohept-5-en-3-yl] acetate

C10H16O3 — CID 11194726

IUPAC[(3R)-6-methyl-2-oxohept-5-en-3-yl] acetate
SMILESCC(=O)O[C@H](CC=C(C)C)C(C)=O
InChIInChI=1S/C10H16O3/c1-7(2)5-6-10(8(3)11)13-9(4)12/h5,10H,6H2,1-4H3/t10-/m1/s1
InChIKeyWAWIXTDQYULIIY-SNVBAGLBSA-N
MW184.23 g/mol
LogP1.86
Rot. Bonds4

About [(3R)-6-methyl-2-oxohept-5-en-3-yl] acetate

[(3R)-6-methyl-2-oxohept-5-en-3-yl] acetate (PubChem CID 11194726) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is [(3R)-6-methyl-2-oxohept-5-en-3-yl] acetate.

Molecular Properties

Compound Name[(3R)-6-methyl-2-oxohept-5-en-3-yl] acetate
PubChem CID11194726
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name[(3R)-6-methyl-2-oxohept-5-en-3-yl] acetate
SMILESCC(=O)O[C@H](CC=C(C)C)C(C)=O
InChIInChI=1S/C10H16O3/c1-7(2)5-6-10(8(3)11)13-9(4)12/h5,10H,6H2,1-4H3/t10-/m1/s1
InChIKeyWAWIXTDQYULIIY-SNVBAGLBSA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [(3R)-6-methyl-2-oxohept-5-en-3-yl] acetate?
The IUPAC name of [(3R)-6-methyl-2-oxohept-5-en-3-yl] acetate (CID 11194726) is [(3R)-6-methyl-2-oxohept-5-en-3-yl] acetate.
What is the SMILES notation for [(3R)-6-methyl-2-oxohept-5-en-3-yl] acetate?
The canonical SMILES for [(3R)-6-methyl-2-oxohept-5-en-3-yl] acetate is CC(=O)O[C@H](CC=C(C)C)C(C)=O.
What is the InChIKey of [(3R)-6-methyl-2-oxohept-5-en-3-yl] acetate?
The InChIKey is WAWIXTDQYULIIY-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H16O3/c1-7(2)5-6-10(8(3)11)13-9(4)12/h5,10H,6H2,1-4H3/t10-/m1/s1.
What are the key properties of [(3R)-6-methyl-2-oxohept-5-en-3-yl] acetate?
[(3R)-6-methyl-2-oxohept-5-en-3-yl] acetate has a molecular weight of 184.23 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-6-methyl-2-oxohept-5-en-3-yl] acetate is sourced from PubChem (CID 11194726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).