[(1R,2S,4S)-2-acetyloxy-4-ethenylcyclohexyl] acetate

C12H18O4 — CID 11770156

IUPAC[(1R,2S,4S)-2-acetyloxy-4-ethenylcyclohexyl] acetate
SMILESC=C[C@H]1CC[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1
InChIInChI=1S/C12H18O4/c1-4-10-5-6-11(15-8(2)13)12(7-10)16-9(3)14/h4,10-12H,1,5-7H2,2-3H3/t10-,11+,12-/m0/s1
InChIKeyCTCFOXNZVGVMDD-TUAOUCFPSA-N
MW226.27 g/mol
LogP1.84
Rot. Bonds3

About [(1R,2S,4S)-2-acetyloxy-4-ethenylcyclohexyl] acetate

[(1R,2S,4S)-2-acetyloxy-4-ethenylcyclohexyl] acetate (PubChem CID 11770156) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is [(1R,2S,4S)-2-acetyloxy-4-ethenylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,2S,4S)-2-acetyloxy-4-ethenylcyclohexyl] acetate
PubChem CID11770156
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name[(1R,2S,4S)-2-acetyloxy-4-ethenylcyclohexyl] acetate
SMILESC=C[C@H]1CC[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1
InChIInChI=1S/C12H18O4/c1-4-10-5-6-11(15-8(2)13)12(7-10)16-9(3)14/h4,10-12H,1,5-7H2,2-3H3/t10-,11+,12-/m0/s1
InChIKeyCTCFOXNZVGVMDD-TUAOUCFPSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.84
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 [(1R,2S,4S)-2-acetyloxy-4-ethenylcyclohexyl] acetate?
The IUPAC name of [(1R,2S,4S)-2-acetyloxy-4-ethenylcyclohexyl] acetate (CID 11770156) is [(1R,2S,4S)-2-acetyloxy-4-ethenylcyclohexyl] acetate.
What is the SMILES notation for [(1R,2S,4S)-2-acetyloxy-4-ethenylcyclohexyl] acetate?
The canonical SMILES for [(1R,2S,4S)-2-acetyloxy-4-ethenylcyclohexyl] acetate is C=C[C@H]1CC[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1.
What is the InChIKey of [(1R,2S,4S)-2-acetyloxy-4-ethenylcyclohexyl] acetate?
The InChIKey is CTCFOXNZVGVMDD-TUAOUCFPSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-10-5-6-11(15-8(2)13)12(7-10)16-9(3)14/h4,10-12H,1,5-7H2,2-3H3/t10-,11+,12-/m0/s1.
What are the key properties of [(1R,2S,4S)-2-acetyloxy-4-ethenylcyclohexyl] acetate?
[(1R,2S,4S)-2-acetyloxy-4-ethenylcyclohexyl] acetate has a molecular weight of 226.27 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S)-2-acetyloxy-4-ethenylcyclohexyl] acetate is sourced from PubChem (CID 11770156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).