ethyl 3-(1,1,2,2,3,3,3-heptafluoropropoxy)but-2-enoate

C9H9F7O3 — CID 74024258

IUPACethyl 3-(1,1,2,2,3,3,3-heptafluoropropoxy)but-2-enoate
SMILESCCOC(=O)C=C(C)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F7O3/c1-3-18-6(17)4-5(2)19-9(15,16)7(10,11)8(12,13)14/h4H,3H2,1-2H3
InChIKeyMBGCLWGZCINFQZ-UHFFFAOYSA-N
MW298.15 g/mol
LogP3.26
Rot. Bonds5

About ethyl 3-(1,1,2,2,3,3,3-heptafluoropropoxy)but-2-enoate

ethyl 3-(1,1,2,2,3,3,3-heptafluoropropoxy)but-2-enoate (PubChem CID 74024258) has the molecular formula C9H9F7O3 and a molecular weight of 298.15 g/mol. Its IUPAC name is ethyl 3-(1,1,2,2,3,3,3-heptafluoropropoxy)but-2-enoate.

Molecular Properties

Compound Nameethyl 3-(1,1,2,2,3,3,3-heptafluoropropoxy)but-2-enoate
PubChem CID74024258
Molecular FormulaC9H9F7O3
Molecular Weight298.15 g/mol
Exact Mass298.04
IUPAC Nameethyl 3-(1,1,2,2,3,3,3-heptafluoropropoxy)but-2-enoate
SMILESCCOC(=O)C=C(C)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F7O3/c1-3-18-6(17)4-5(2)19-9(15,16)7(10,11)8(12,13)14/h4H,3H2,1-2H3
InChIKeyMBGCLWGZCINFQZ-UHFFFAOYSA-N
XLogP3.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.15
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,1,2,2,3,3,3-heptafluoropropoxy)but-2-enoate?
The IUPAC name of ethyl 3-(1,1,2,2,3,3,3-heptafluoropropoxy)but-2-enoate (CID 74024258) is ethyl 3-(1,1,2,2,3,3,3-heptafluoropropoxy)but-2-enoate.
What is the SMILES notation for ethyl 3-(1,1,2,2,3,3,3-heptafluoropropoxy)but-2-enoate?
The canonical SMILES for ethyl 3-(1,1,2,2,3,3,3-heptafluoropropoxy)but-2-enoate is CCOC(=O)C=C(C)OC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 3-(1,1,2,2,3,3,3-heptafluoropropoxy)but-2-enoate?
The InChIKey is MBGCLWGZCINFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F7O3/c1-3-18-6(17)4-5(2)19-9(15,16)7(10,11)8(12,13)14/h4H,3H2,1-2H3.
What are the key properties of ethyl 3-(1,1,2,2,3,3,3-heptafluoropropoxy)but-2-enoate?
ethyl 3-(1,1,2,2,3,3,3-heptafluoropropoxy)but-2-enoate has a molecular weight of 298.15 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,1,2,2,3,3,3-heptafluoropropoxy)but-2-enoate is sourced from PubChem (CID 74024258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).