methyl 3,3-diethoxy-2-(trifluoromethyl)prop-2-enoate

C9H13F3O4 — CID 23264547

IUPACmethyl 3,3-diethoxy-2-(trifluoromethyl)prop-2-enoate
SMILESCCOC(OCC)=C(C(=O)OC)C(F)(F)F
InChIInChI=1S/C9H13F3O4/c1-4-15-8(16-5-2)6(7(13)14-3)9(10,11)12/h4-5H2,1-3H3
InChIKeySLRIKFYWMHFNMC-UHFFFAOYSA-N
MW242.19 g/mol
LogP2.01
Rot. Bonds5

About methyl 3,3-diethoxy-2-(trifluoromethyl)prop-2-enoate

methyl 3,3-diethoxy-2-(trifluoromethyl)prop-2-enoate (PubChem CID 23264547) has the molecular formula C9H13F3O4 and a molecular weight of 242.19 g/mol. Its IUPAC name is methyl 3,3-diethoxy-2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3,3-diethoxy-2-(trifluoromethyl)prop-2-enoate
PubChem CID23264547
Molecular FormulaC9H13F3O4
Molecular Weight242.19 g/mol
Exact Mass242.08
IUPAC Namemethyl 3,3-diethoxy-2-(trifluoromethyl)prop-2-enoate
SMILESCCOC(OCC)=C(C(=O)OC)C(F)(F)F
InChIInChI=1S/C9H13F3O4/c1-4-15-8(16-5-2)6(7(13)14-3)9(10,11)12/h4-5H2,1-3H3
InChIKeySLRIKFYWMHFNMC-UHFFFAOYSA-N
XLogP2.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 3,3-dimethoxy-2-(trifluoromethyl)prop-2-enoate
CID 23263295
1-Ethoxyethyl 3,3-difluoro-2-(fluoromethyl)prop-2-enoate
CID 87529207
CID 13026810
CID 13026810
(E)-1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate
CID 13026811
(Z)-1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate
CID 135040527
Ethyl 3,3-dimethoxy-2-(trifluoromethyl)prop-2-enoate
CID 23264469
Ethyl 3,3-diethoxy-2-methylprop-2-enoate
CID 19845599
Ethyl 3-ethoxy-3-methoxy-2-methylprop-2-enoate
CID 57196841
CID 57809450
CID 57809450
Ethyl 3,3-dimethoxy-2-methylprop-2-enoate
CID 155341480

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-diethoxy-2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of methyl 3,3-diethoxy-2-(trifluoromethyl)prop-2-enoate (CID 23264547) is methyl 3,3-diethoxy-2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for methyl 3,3-diethoxy-2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for methyl 3,3-diethoxy-2-(trifluoromethyl)prop-2-enoate is CCOC(OCC)=C(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 3,3-diethoxy-2-(trifluoromethyl)prop-2-enoate?
The InChIKey is SLRIKFYWMHFNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O4/c1-4-15-8(16-5-2)6(7(13)14-3)9(10,11)12/h4-5H2,1-3H3.
What are the key properties of methyl 3,3-diethoxy-2-(trifluoromethyl)prop-2-enoate?
methyl 3,3-diethoxy-2-(trifluoromethyl)prop-2-enoate has a molecular weight of 242.19 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-diethoxy-2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 23264547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).