ethyl 2-methyl-5-(2,2,2-trifluoroacetyl)oxypent-2-enoate

C10H13F3O4 — CID 57123235

IUPACethyl 2-methyl-5-(2,2,2-trifluoroacetyl)oxypent-2-enoate
SMILESCCOC(=O)C(C)=CCCOC(=O)C(F)(F)F
InChIInChI=1S/C10H13F3O4/c1-3-16-8(14)7(2)5-4-6-17-9(15)10(11,12)13/h5H,3-4,6H2,1-2H3
InChIKeyDWDMIJPUHWRDID-UHFFFAOYSA-N
MW254.20 g/mol
LogP1.99
Rot. Bonds5

About ethyl 2-methyl-5-(2,2,2-trifluoroacetyl)oxypent-2-enoate

ethyl 2-methyl-5-(2,2,2-trifluoroacetyl)oxypent-2-enoate (PubChem CID 57123235) has the molecular formula C10H13F3O4 and a molecular weight of 254.20 g/mol. Its IUPAC name is ethyl 2-methyl-5-(2,2,2-trifluoroacetyl)oxypent-2-enoate.

Molecular Properties

Compound Nameethyl 2-methyl-5-(2,2,2-trifluoroacetyl)oxypent-2-enoate
PubChem CID57123235
Molecular FormulaC10H13F3O4
Molecular Weight254.20 g/mol
Exact Mass254.08
IUPAC Nameethyl 2-methyl-5-(2,2,2-trifluoroacetyl)oxypent-2-enoate
SMILESCCOC(=O)C(C)=CCCOC(=O)C(F)(F)F
InChIInChI=1S/C10H13F3O4/c1-3-16-8(14)7(2)5-4-6-17-9(15)10(11,12)13/h5H,3-4,6H2,1-2H3
InChIKeyDWDMIJPUHWRDID-UHFFFAOYSA-N
XLogP1.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Hexenyl tiglate, (3Z)-
CID 15461361
Ethyl 2-methyl-2-pentenoate, (2E)-
CID 6436311
2-Butenoic acid, 2-methyl-, (3Z)-3-hexenyl ester, (2Z)-
CID 16220109
2-Pentenedioic acid, 1,5-diethyl ester
CID 637576
Ethyl 2-methyl-4,4,4-trifluorocrotonate
CID 5702867
(E)-Hex-3-enyl (E)-2-methylbut-2-enoate
CID 6034479
Ethyl 5,5,5-trifluoropent-2-enoate
CID 15104041
cis-3-Hexenyl 2-methyl-2-pentenoate
CID 20839647
2-Pentenoic acid, 2-methyl-, (3Z)-3-hexenyl ester
CID 6441873
Methyl 4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enoate
CID 71411375
Ethyl 4-fluoro-3-methylpent-2-en-1-oate
CID 5702865
3-Hexenyl tiglate
CID 87289898

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-(2,2,2-trifluoroacetyl)oxypent-2-enoate?
The IUPAC name of ethyl 2-methyl-5-(2,2,2-trifluoroacetyl)oxypent-2-enoate (CID 57123235) is ethyl 2-methyl-5-(2,2,2-trifluoroacetyl)oxypent-2-enoate.
What is the SMILES notation for ethyl 2-methyl-5-(2,2,2-trifluoroacetyl)oxypent-2-enoate?
The canonical SMILES for ethyl 2-methyl-5-(2,2,2-trifluoroacetyl)oxypent-2-enoate is CCOC(=O)C(C)=CCCOC(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-methyl-5-(2,2,2-trifluoroacetyl)oxypent-2-enoate?
The InChIKey is DWDMIJPUHWRDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O4/c1-3-16-8(14)7(2)5-4-6-17-9(15)10(11,12)13/h5H,3-4,6H2,1-2H3.
What are the key properties of ethyl 2-methyl-5-(2,2,2-trifluoroacetyl)oxypent-2-enoate?
ethyl 2-methyl-5-(2,2,2-trifluoroacetyl)oxypent-2-enoate has a molecular weight of 254.20 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-(2,2,2-trifluoroacetyl)oxypent-2-enoate is sourced from PubChem (CID 57123235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).