methyl (1S,5S)-5-(2,2,2-trifluoroacetyl)oxycyclohex-3-ene-1-carboxylate

C10H11F3O4 — CID 15254827

IUPACmethyl (1S,5S)-5-(2,2,2-trifluoroacetyl)oxycyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC=C[C@@H](OC(=O)C(F)(F)F)C1
InChIInChI=1S/C10H11F3O4/c1-16-8(14)6-3-2-4-7(5-6)17-9(15)10(11,12)13/h2,4,6-7H,3,5H2,1H3/t6-,7+/m0/s1
InChIKeyQPXWVVXBHZTGJU-NKWVEPMBSA-N
MW252.19 g/mol
LogP1.60
Rot. Bonds2

About methyl (1S,5S)-5-(2,2,2-trifluoroacetyl)oxycyclohex-3-ene-1-carboxylate

methyl (1S,5S)-5-(2,2,2-trifluoroacetyl)oxycyclohex-3-ene-1-carboxylate (PubChem CID 15254827) has the molecular formula C10H11F3O4 and a molecular weight of 252.19 g/mol. Its IUPAC name is methyl (1S,5S)-5-(2,2,2-trifluoroacetyl)oxycyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S)-5-(2,2,2-trifluoroacetyl)oxycyclohex-3-ene-1-carboxylate
PubChem CID15254827
Molecular FormulaC10H11F3O4
Molecular Weight252.19 g/mol
Exact Mass252.06
IUPAC Namemethyl (1S,5S)-5-(2,2,2-trifluoroacetyl)oxycyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC=C[C@@H](OC(=O)C(F)(F)F)C1
InChIInChI=1S/C10H11F3O4/c1-16-8(14)6-3-2-4-7(5-6)17-9(15)10(11,12)13/h2,4,6-7H,3,5H2,1H3/t6-,7+/m0/s1
InChIKeyQPXWVVXBHZTGJU-NKWVEPMBSA-N
XLogP1.60
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 ≤ 51.60
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 (1S,5S)-5-(2,2,2-trifluoroacetyl)oxycyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,5S)-5-(2,2,2-trifluoroacetyl)oxycyclohex-3-ene-1-carboxylate (CID 15254827) is methyl (1S,5S)-5-(2,2,2-trifluoroacetyl)oxycyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,5S)-5-(2,2,2-trifluoroacetyl)oxycyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,5S)-5-(2,2,2-trifluoroacetyl)oxycyclohex-3-ene-1-carboxylate is COC(=O)[C@H]1CC=C[C@@H](OC(=O)C(F)(F)F)C1.
What is the InChIKey of methyl (1S,5S)-5-(2,2,2-trifluoroacetyl)oxycyclohex-3-ene-1-carboxylate?
The InChIKey is QPXWVVXBHZTGJU-NKWVEPMBSA-N. The full InChI is InChI=1S/C10H11F3O4/c1-16-8(14)6-3-2-4-7(5-6)17-9(15)10(11,12)13/h2,4,6-7H,3,5H2,1H3/t6-,7+/m0/s1.
What are the key properties of methyl (1S,5S)-5-(2,2,2-trifluoroacetyl)oxycyclohex-3-ene-1-carboxylate?
methyl (1S,5S)-5-(2,2,2-trifluoroacetyl)oxycyclohex-3-ene-1-carboxylate has a molecular weight of 252.19 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S)-5-(2,2,2-trifluoroacetyl)oxycyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 15254827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).