[(1S,4R)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate

C11H16O4 — CID 134900668

IUPAC[(1S,4R)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H](OC(C)=O)C(C)C1
InChIInChI=1S/C11H16O4/c1-7-6-10(14-8(2)12)4-5-11(7)15-9(3)13/h4-5,7,10-11H,6H2,1-3H3/t7?,10-,11+/m1/s1
InChIKeyPWZXUFUVERAAJC-RFSDDRETSA-N
MW212.24 g/mol
LogP1.45
Rot. Bonds2

About [(1S,4R)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate

[(1S,4R)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate (PubChem CID 134900668) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is [(1S,4R)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4R)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate
PubChem CID134900668
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name[(1S,4R)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H](OC(C)=O)C(C)C1
InChIInChI=1S/C11H16O4/c1-7-6-10(14-8(2)12)4-5-11(7)15-9(3)13/h4-5,7,10-11H,6H2,1-3H3/t7?,10-,11+/m1/s1
InChIKeyPWZXUFUVERAAJC-RFSDDRETSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(1S,4R)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S,4R)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate (CID 134900668) is [(1S,4R)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4R)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4R)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate is CC(=O)O[C@@H]1C=C[C@H](OC(C)=O)C(C)C1.
What is the InChIKey of [(1S,4R)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate?
The InChIKey is PWZXUFUVERAAJC-RFSDDRETSA-N. The full InChI is InChI=1S/C11H16O4/c1-7-6-10(14-8(2)12)4-5-11(7)15-9(3)13/h4-5,7,10-11H,6H2,1-3H3/t7?,10-,11+/m1/s1.
What are the key properties of [(1S,4R)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate?
[(1S,4R)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate has a molecular weight of 212.24 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 134900668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).