[(1R)-1-acetyl-4-methylcyclohex-3-en-1-yl] acetate

C11H16O3 — CID 155574078

IUPAC[(1R)-1-acetyl-4-methylcyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@]1(C(C)=O)CC=C(C)CC1
InChIInChI=1S/C11H16O3/c1-8-4-6-11(7-5-8,9(2)12)14-10(3)13/h4H,5-7H2,1-3H3/t11-/m0/s1
InChIKeyBRIGETJZDOTZTO-NSHDSACASA-N
MW196.25 g/mol
LogP2.01
Rot. Bonds2

About [(1R)-1-acetyl-4-methylcyclohex-3-en-1-yl] acetate

[(1R)-1-acetyl-4-methylcyclohex-3-en-1-yl] acetate (PubChem CID 155574078) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is [(1R)-1-acetyl-4-methylcyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R)-1-acetyl-4-methylcyclohex-3-en-1-yl] acetate
PubChem CID155574078
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name[(1R)-1-acetyl-4-methylcyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@]1(C(C)=O)CC=C(C)CC1
InChIInChI=1S/C11H16O3/c1-8-4-6-11(7-5-8,9(2)12)14-10(3)13/h4H,5-7H2,1-3H3/t11-/m0/s1
InChIKeyBRIGETJZDOTZTO-NSHDSACASA-N
XLogP2.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.01
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)-1-acetyl-4-methylcyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1R)-1-acetyl-4-methylcyclohex-3-en-1-yl] acetate (CID 155574078) is [(1R)-1-acetyl-4-methylcyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1R)-1-acetyl-4-methylcyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1R)-1-acetyl-4-methylcyclohex-3-en-1-yl] acetate is CC(=O)O[C@@]1(C(C)=O)CC=C(C)CC1.
What is the InChIKey of [(1R)-1-acetyl-4-methylcyclohex-3-en-1-yl] acetate?
The InChIKey is BRIGETJZDOTZTO-NSHDSACASA-N. The full InChI is InChI=1S/C11H16O3/c1-8-4-6-11(7-5-8,9(2)12)14-10(3)13/h4H,5-7H2,1-3H3/t11-/m0/s1.
What are the key properties of [(1R)-1-acetyl-4-methylcyclohex-3-en-1-yl] acetate?
[(1R)-1-acetyl-4-methylcyclohex-3-en-1-yl] acetate has a molecular weight of 196.25 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-acetyl-4-methylcyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 155574078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).