methyl 2-[(1R,5R)-5-acetyloxycyclohex-3-en-1-yl]acetate

C11H16O4 — CID 135045397

IUPACmethyl 2-[(1R,5R)-5-acetyloxycyclohex-3-en-1-yl]acetate
SMILESCOC(=O)C[C@@H]1CC=C[C@H](OC(C)=O)C1
InChIInChI=1S/C11H16O4/c1-8(12)15-10-5-3-4-9(6-10)7-11(13)14-2/h3,5,9-10H,4,6-7H2,1-2H3/t9-,10+/m1/s1
InChIKeyNLJZUOPYHIDHEQ-ZJUUUORDSA-N
MW212.24 g/mol
LogP1.45
Rot. Bonds3

About methyl 2-[(1R,5R)-5-acetyloxycyclohex-3-en-1-yl]acetate

methyl 2-[(1R,5R)-5-acetyloxycyclohex-3-en-1-yl]acetate (PubChem CID 135045397) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is methyl 2-[(1R,5R)-5-acetyloxycyclohex-3-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,5R)-5-acetyloxycyclohex-3-en-1-yl]acetate
PubChem CID135045397
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namemethyl 2-[(1R,5R)-5-acetyloxycyclohex-3-en-1-yl]acetate
SMILESCOC(=O)C[C@@H]1CC=C[C@H](OC(C)=O)C1
InChIInChI=1S/C11H16O4/c1-8(12)15-10-5-3-4-9(6-10)7-11(13)14-2/h3,5,9-10H,4,6-7H2,1-2H3/t9-,10+/m1/s1
InChIKeyNLJZUOPYHIDHEQ-ZJUUUORDSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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'}

Analyze methyl 2-[(1R,5R)-5-acetyloxycyclohex-3-en-1-yl]acetate with MolForge

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

Launch Full Analysis

Related Compounds

Trans-8-acetoxy-3-methyldodec-cis-6-en-4-olide
CID 101251215
4,4a,5,7a-tetrahydro-3H-cyclopenta[b]pyran-2-one
CID 548667
[(3aS,5R,7aR)-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-5-yl] acetate
CID 101651427
[(3aS,5S,7aR)-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-5-yl] acetate
CID 101651428
ethyl (E,2S,5R)-5-acetyloxy-2-butylhex-3-enoate
CID 102407306
Dimethyl 2-(4-acetyloxycyclopent-2-en-1-yl)propanedioate
CID 12846345
2-Oxabicyclo[3.3.1]non-7-en-3-one
CID 15686613
8-(Methoxymethyl)-2-oxabicyclo[3.2.1]oct-6-en-3-one
CID 53819198
Cyclohexanecarboxylic acid, 4-methoxy-, oct-3-en-2-yl ester
CID 91697646
Cyclohexanecarboxylic acid, 4-methoxy-, undec-2-en-1-yl ester
CID 91697656
Glutaric acid, (cyclohex-3-enyl)methyl 3-methylbut-2-en-1-yl ester
CID 91700455
Glutaric acid, hex-2-en-1-yl 2-ethylhexyl ester
CID 91706063

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,5R)-5-acetyloxycyclohex-3-en-1-yl]acetate?
The IUPAC name of methyl 2-[(1R,5R)-5-acetyloxycyclohex-3-en-1-yl]acetate (CID 135045397) is methyl 2-[(1R,5R)-5-acetyloxycyclohex-3-en-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,5R)-5-acetyloxycyclohex-3-en-1-yl]acetate?
The canonical SMILES for methyl 2-[(1R,5R)-5-acetyloxycyclohex-3-en-1-yl]acetate is COC(=O)C[C@@H]1CC=C[C@H](OC(C)=O)C1.
What is the InChIKey of methyl 2-[(1R,5R)-5-acetyloxycyclohex-3-en-1-yl]acetate?
The InChIKey is NLJZUOPYHIDHEQ-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H16O4/c1-8(12)15-10-5-3-4-9(6-10)7-11(13)14-2/h3,5,9-10H,4,6-7H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of methyl 2-[(1R,5R)-5-acetyloxycyclohex-3-en-1-yl]acetate?
methyl 2-[(1R,5R)-5-acetyloxycyclohex-3-en-1-yl]acetate has a molecular weight of 212.24 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,5R)-5-acetyloxycyclohex-3-en-1-yl]acetate is sourced from PubChem (CID 135045397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).