[(1R,4S)-4-acetyloxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate

C13H20O4 — CID 15263358

IUPAC[(1R,4S)-4-acetyloxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate
SMILESCC(=O)O[C@@H]1C=C[C@H](OC(=O)C(C)(C)C)CC1
InChIInChI=1S/C13H20O4/c1-9(14)16-10-5-7-11(8-6-10)17-12(15)13(2,3)4/h5,7,10-11H,6,8H2,1-4H3/t10-,11+/m1/s1
InChIKeyIEKBUMOHLSNEHH-MNOVXSKESA-N
MW240.30 g/mol
LogP2.23
Rot. Bonds2

About [(1R,4S)-4-acetyloxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate

[(1R,4S)-4-acetyloxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate (PubChem CID 15263358) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is [(1R,4S)-4-acetyloxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,4S)-4-acetyloxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate
PubChem CID15263358
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name[(1R,4S)-4-acetyloxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate
SMILESCC(=O)O[C@@H]1C=C[C@H](OC(=O)C(C)(C)C)CC1
InChIInChI=1S/C13H20O4/c1-9(14)16-10-5-7-11(8-6-10)17-12(15)13(2,3)4/h5,7,10-11H,6,8H2,1-4H3/t10-,11+/m1/s1
InChIKeyIEKBUMOHLSNEHH-MNOVXSKESA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,4S)-4-acetyloxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-4-acetyloxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1R,4S)-4-acetyloxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate (CID 15263358) is [(1R,4S)-4-acetyloxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R,4S)-4-acetyloxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,4S)-4-acetyloxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate is CC(=O)O[C@@H]1C=C[C@H](OC(=O)C(C)(C)C)CC1.
What is the InChIKey of [(1R,4S)-4-acetyloxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate?
The InChIKey is IEKBUMOHLSNEHH-MNOVXSKESA-N. The full InChI is InChI=1S/C13H20O4/c1-9(14)16-10-5-7-11(8-6-10)17-12(15)13(2,3)4/h5,7,10-11H,6,8H2,1-4H3/t10-,11+/m1/s1.
What are the key properties of [(1R,4S)-4-acetyloxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate?
[(1R,4S)-4-acetyloxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate has a molecular weight of 240.30 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-4-acetyloxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 15263358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).