[(1S)-1-acetyl-4-ethylcyclohex-3-en-1-yl] acetate

C12H18O3 — CID 155574097

IUPAC[(1S)-1-acetyl-4-ethylcyclohex-3-en-1-yl] acetate
SMILESCCC1=CC[C@](OC(C)=O)(C(C)=O)CC1
InChIInChI=1S/C12H18O3/c1-4-11-5-7-12(8-6-11,9(2)13)15-10(3)14/h5H,4,6-8H2,1-3H3/t12-/m1/s1
InChIKeyMEGSCMCQOFVTRI-GFCCVEGCSA-N
MW210.27 g/mol
LogP2.40
Rot. Bonds3

About [(1S)-1-acetyl-4-ethylcyclohex-3-en-1-yl] acetate

[(1S)-1-acetyl-4-ethylcyclohex-3-en-1-yl] acetate (PubChem CID 155574097) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is [(1S)-1-acetyl-4-ethylcyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S)-1-acetyl-4-ethylcyclohex-3-en-1-yl] acetate
PubChem CID155574097
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name[(1S)-1-acetyl-4-ethylcyclohex-3-en-1-yl] acetate
SMILESCCC1=CC[C@](OC(C)=O)(C(C)=O)CC1
InChIInChI=1S/C12H18O3/c1-4-11-5-7-12(8-6-11,9(2)13)15-10(3)14/h5H,4,6-8H2,1-3H3/t12-/m1/s1
InChIKeyMEGSCMCQOFVTRI-GFCCVEGCSA-N
XLogP2.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.40
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 [(1S)-1-acetyl-4-ethylcyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1S)-1-acetyl-4-ethylcyclohex-3-en-1-yl] acetate (CID 155574097) is [(1S)-1-acetyl-4-ethylcyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1S)-1-acetyl-4-ethylcyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1S)-1-acetyl-4-ethylcyclohex-3-en-1-yl] acetate is CCC1=CC[C@](OC(C)=O)(C(C)=O)CC1.
What is the InChIKey of [(1S)-1-acetyl-4-ethylcyclohex-3-en-1-yl] acetate?
The InChIKey is MEGSCMCQOFVTRI-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-11-5-7-12(8-6-11,9(2)13)15-10(3)14/h5H,4,6-8H2,1-3H3/t12-/m1/s1.
What are the key properties of [(1S)-1-acetyl-4-ethylcyclohex-3-en-1-yl] acetate?
[(1S)-1-acetyl-4-ethylcyclohex-3-en-1-yl] acetate has a molecular weight of 210.27 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-acetyl-4-ethylcyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 155574097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).