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

C10H11F3O4 — CID 13186729

IUPAC[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate
SMILESCC(=O)O[C@H]1C=C[C@H](OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H11F3O4/c1-6(14)16-7-2-4-8(5-3-7)17-9(15)10(11,12)13/h2,4,7-8H,3,5H2,1H3/t7-,8-/m0/s1
InChIKeyJVWBTMXZQCRCDV-YUMQZZPRSA-N
MW252.19 g/mol
LogP1.74
Rot. Bonds2

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

[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate (PubChem CID 13186729) has the molecular formula C10H11F3O4 and a molecular weight of 252.19 g/mol. Its IUPAC name is [(1R,4R)-4-acetyloxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate
PubChem CID13186729
Molecular FormulaC10H11F3O4
Molecular Weight252.19 g/mol
Exact Mass252.06
IUPAC Name[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate
SMILESCC(=O)O[C@H]1C=C[C@H](OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H11F3O4/c1-6(14)16-7-2-4-8(5-3-7)17-9(15)10(11,12)13/h2,4,7-8H,3,5H2,1H3/t7-,8-/m0/s1
InChIKeyJVWBTMXZQCRCDV-YUMQZZPRSA-N
XLogP1.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 51.74
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,4R)-4-acetyloxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1R,4R)-4-acetyloxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate (CID 13186729) is [(1R,4R)-4-acetyloxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R,4R)-4-acetyloxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1R,4R)-4-acetyloxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate is CC(=O)O[C@H]1C=C[C@H](OC(=O)C(F)(F)F)CC1.
What is the InChIKey of [(1R,4R)-4-acetyloxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is JVWBTMXZQCRCDV-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H11F3O4/c1-6(14)16-7-2-4-8(5-3-7)17-9(15)10(11,12)13/h2,4,7-8H,3,5H2,1H3/t7-,8-/m0/s1.
What are the key properties of [(1R,4R)-4-acetyloxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate?
[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 252.19 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-4-acetyloxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 13186729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).