[(E,4R)-6-methyl-8-oxooct-6-en-4-yl] acetate

C11H18O3 — CID 163319749

IUPAC[(E,4R)-6-methyl-8-oxooct-6-en-4-yl] acetate
SMILESCCC[C@H](C/C(C)=C/C=O)OC(C)=O
InChIInChI=1S/C11H18O3/c1-4-5-11(14-10(3)13)8-9(2)6-7-12/h6-7,11H,4-5,8H2,1-3H3/b9-6+/t11-/m1/s1
InChIKeySEUHVCTUOGZVFK-OALRPVAKSA-N
MW198.26 g/mol
LogP2.25
Rot. Bonds6

About [(E,4R)-6-methyl-8-oxooct-6-en-4-yl] acetate

[(E,4R)-6-methyl-8-oxooct-6-en-4-yl] acetate (PubChem CID 163319749) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is [(E,4R)-6-methyl-8-oxooct-6-en-4-yl] acetate.

Molecular Properties

Compound Name[(E,4R)-6-methyl-8-oxooct-6-en-4-yl] acetate
PubChem CID163319749
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name[(E,4R)-6-methyl-8-oxooct-6-en-4-yl] acetate
SMILESCCC[C@H](C/C(C)=C/C=O)OC(C)=O
InChIInChI=1S/C11H18O3/c1-4-5-11(14-10(3)13)8-9(2)6-7-12/h6-7,11H,4-5,8H2,1-3H3/b9-6+/t11-/m1/s1
InChIKeySEUHVCTUOGZVFK-OALRPVAKSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E,4R)-6-methyl-8-oxooct-6-en-4-yl] acetate?
The IUPAC name of [(E,4R)-6-methyl-8-oxooct-6-en-4-yl] acetate (CID 163319749) is [(E,4R)-6-methyl-8-oxooct-6-en-4-yl] acetate.
What is the SMILES notation for [(E,4R)-6-methyl-8-oxooct-6-en-4-yl] acetate?
The canonical SMILES for [(E,4R)-6-methyl-8-oxooct-6-en-4-yl] acetate is CCC[C@H](C/C(C)=C/C=O)OC(C)=O.
What is the InChIKey of [(E,4R)-6-methyl-8-oxooct-6-en-4-yl] acetate?
The InChIKey is SEUHVCTUOGZVFK-OALRPVAKSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-5-11(14-10(3)13)8-9(2)6-7-12/h6-7,11H,4-5,8H2,1-3H3/b9-6+/t11-/m1/s1.
What are the key properties of [(E,4R)-6-methyl-8-oxooct-6-en-4-yl] acetate?
[(E,4R)-6-methyl-8-oxooct-6-en-4-yl] acetate has a molecular weight of 198.26 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4R)-6-methyl-8-oxooct-6-en-4-yl] acetate is sourced from PubChem (CID 163319749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).