2,2-di(cyclopenten-1-yloxy)ethyl 4,4,4-trifluoro-2-methylbut-2-enoate

C17H21F3O4 — CID 175419222

IUPAC2,2-di(cyclopenten-1-yloxy)ethyl 4,4,4-trifluoro-2-methylbut-2-enoate
SMILESCC(=CC(F)(F)F)C(=O)OCC(OC1=CCCC1)OC1=CCCC1
InChIInChI=1S/C17H21F3O4/c1-12(10-17(18,19)20)16(21)22-11-15(23-13-6-2-3-7-13)24-14-8-4-5-9-14/h6,8,10,15H,2-5,7,9,11H2,1H3
InChIKeyVJUSESYPMXIZBW-UHFFFAOYSA-N
MW346.35 g/mol
LogP4.53
Rot. Bonds7

About 2,2-di(cyclopenten-1-yloxy)ethyl 4,4,4-trifluoro-2-methylbut-2-enoate

2,2-di(cyclopenten-1-yloxy)ethyl 4,4,4-trifluoro-2-methylbut-2-enoate (PubChem CID 175419222) has the molecular formula C17H21F3O4 and a molecular weight of 346.35 g/mol. Its IUPAC name is 2,2-di(cyclopenten-1-yloxy)ethyl 4,4,4-trifluoro-2-methylbut-2-enoate.

Molecular Properties

Compound Name2,2-di(cyclopenten-1-yloxy)ethyl 4,4,4-trifluoro-2-methylbut-2-enoate
PubChem CID175419222
Molecular FormulaC17H21F3O4
Molecular Weight346.35 g/mol
Exact Mass346.14
IUPAC Name2,2-di(cyclopenten-1-yloxy)ethyl 4,4,4-trifluoro-2-methylbut-2-enoate
SMILESCC(=CC(F)(F)F)C(=O)OCC(OC1=CCCC1)OC1=CCCC1
InChIInChI=1S/C17H21F3O4/c1-12(10-17(18,19)20)16(21)22-11-15(23-13-6-2-3-7-13)24-14-8-4-5-9-14/h6,8,10,15H,2-5,7,9,11H2,1H3
InChIKeyVJUSESYPMXIZBW-UHFFFAOYSA-N
XLogP4.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-di(cyclopenten-1-yloxy)ethyl 4,4,4-trifluoro-2-methylbut-2-enoate?
The IUPAC name of 2,2-di(cyclopenten-1-yloxy)ethyl 4,4,4-trifluoro-2-methylbut-2-enoate (CID 175419222) is 2,2-di(cyclopenten-1-yloxy)ethyl 4,4,4-trifluoro-2-methylbut-2-enoate.
What is the SMILES notation for 2,2-di(cyclopenten-1-yloxy)ethyl 4,4,4-trifluoro-2-methylbut-2-enoate?
The canonical SMILES for 2,2-di(cyclopenten-1-yloxy)ethyl 4,4,4-trifluoro-2-methylbut-2-enoate is CC(=CC(F)(F)F)C(=O)OCC(OC1=CCCC1)OC1=CCCC1.
What is the InChIKey of 2,2-di(cyclopenten-1-yloxy)ethyl 4,4,4-trifluoro-2-methylbut-2-enoate?
The InChIKey is VJUSESYPMXIZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O4/c1-12(10-17(18,19)20)16(21)22-11-15(23-13-6-2-3-7-13)24-14-8-4-5-9-14/h6,8,10,15H,2-5,7,9,11H2,1H3.
What are the key properties of 2,2-di(cyclopenten-1-yloxy)ethyl 4,4,4-trifluoro-2-methylbut-2-enoate?
2,2-di(cyclopenten-1-yloxy)ethyl 4,4,4-trifluoro-2-methylbut-2-enoate has a molecular weight of 346.35 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-di(cyclopenten-1-yloxy)ethyl 4,4,4-trifluoro-2-methylbut-2-enoate is sourced from PubChem (CID 175419222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).