[(1R)-4-methyl-5-oxo-1-prop-1-en-2-ylcyclohex-3-en-1-yl] acetate

C12H16O3 — CID 157009950

IUPAC[(1R)-4-methyl-5-oxo-1-prop-1-en-2-ylcyclohex-3-en-1-yl] acetate
SMILESC=C(C)[C@@]1(OC(C)=O)CC=C(C)C(=O)C1
InChIInChI=1S/C12H16O3/c1-8(2)12(15-10(4)13)6-5-9(3)11(14)7-12/h5H,1,6-7H2,2-4H3/t12-/m1/s1
InChIKeyGEACSAQGZQDKCB-GFCCVEGCSA-N
MW208.26 g/mol
LogP2.17
Rot. Bonds2

About [(1R)-4-methyl-5-oxo-1-prop-1-en-2-ylcyclohex-3-en-1-yl] acetate

[(1R)-4-methyl-5-oxo-1-prop-1-en-2-ylcyclohex-3-en-1-yl] acetate (PubChem CID 157009950) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is [(1R)-4-methyl-5-oxo-1-prop-1-en-2-ylcyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R)-4-methyl-5-oxo-1-prop-1-en-2-ylcyclohex-3-en-1-yl] acetate
PubChem CID157009950
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name[(1R)-4-methyl-5-oxo-1-prop-1-en-2-ylcyclohex-3-en-1-yl] acetate
SMILESC=C(C)[C@@]1(OC(C)=O)CC=C(C)C(=O)C1
InChIInChI=1S/C12H16O3/c1-8(2)12(15-10(4)13)6-5-9(3)11(14)7-12/h5H,1,6-7H2,2-4H3/t12-/m1/s1
InChIKeyGEACSAQGZQDKCB-GFCCVEGCSA-N
XLogP2.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.17
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 [(1R)-4-methyl-5-oxo-1-prop-1-en-2-ylcyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1R)-4-methyl-5-oxo-1-prop-1-en-2-ylcyclohex-3-en-1-yl] acetate (CID 157009950) is [(1R)-4-methyl-5-oxo-1-prop-1-en-2-ylcyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1R)-4-methyl-5-oxo-1-prop-1-en-2-ylcyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1R)-4-methyl-5-oxo-1-prop-1-en-2-ylcyclohex-3-en-1-yl] acetate is C=C(C)[C@@]1(OC(C)=O)CC=C(C)C(=O)C1.
What is the InChIKey of [(1R)-4-methyl-5-oxo-1-prop-1-en-2-ylcyclohex-3-en-1-yl] acetate?
The InChIKey is GEACSAQGZQDKCB-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H16O3/c1-8(2)12(15-10(4)13)6-5-9(3)11(14)7-12/h5H,1,6-7H2,2-4H3/t12-/m1/s1.
What are the key properties of [(1R)-4-methyl-5-oxo-1-prop-1-en-2-ylcyclohex-3-en-1-yl] acetate?
[(1R)-4-methyl-5-oxo-1-prop-1-en-2-ylcyclohex-3-en-1-yl] acetate has a molecular weight of 208.26 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-methyl-5-oxo-1-prop-1-en-2-ylcyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 157009950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).