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'}

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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).