methyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)prop-2-enoate

C10H13F3O4 — CID 135041149

IUPACmethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)prop-2-enoate
SMILESCOC(=O)C(=C[C@H]1COC(C)(C)O1)C(F)(F)F
InChIInChI=1S/C10H13F3O4/c1-9(2)16-5-6(17-9)4-7(8(14)15-3)10(11,12)13/h4,6H,5H2,1-3H3/t6-/m0/s1
InChIKeyRAYVWBSUVSINJZ-LURJTMIESA-N
MW254.20 g/mol
LogP1.80
Rot. Bonds2

About methyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)prop-2-enoate

methyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)prop-2-enoate (PubChem CID 135041149) has the molecular formula C10H13F3O4 and a molecular weight of 254.20 g/mol. Its IUPAC name is methyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)prop-2-enoate
PubChem CID135041149
Molecular FormulaC10H13F3O4
Molecular Weight254.20 g/mol
Exact Mass254.08
IUPAC Namemethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)prop-2-enoate
SMILESCOC(=O)C(=C[C@H]1COC(C)(C)O1)C(F)(F)F
InChIInChI=1S/C10H13F3O4/c1-9(2)16-5-6(17-9)4-7(8(14)15-3)10(11,12)13/h4,6H,5H2,1-3H3/t6-/m0/s1
InChIKeyRAYVWBSUVSINJZ-LURJTMIESA-N
XLogP1.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of methyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)prop-2-enoate (CID 135041149) is methyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for methyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for methyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)prop-2-enoate is COC(=O)C(=C[C@H]1COC(C)(C)O1)C(F)(F)F.
What is the InChIKey of methyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)prop-2-enoate?
The InChIKey is RAYVWBSUVSINJZ-LURJTMIESA-N. The full InChI is InChI=1S/C10H13F3O4/c1-9(2)16-5-6(17-9)4-7(8(14)15-3)10(11,12)13/h4,6H,5H2,1-3H3/t6-/m0/s1.
What are the key properties of methyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)prop-2-enoate?
methyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)prop-2-enoate has a molecular weight of 254.20 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 135041149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).