prop-2-enyl 2,2-bis(trifluoromethyl)pent-4-enoate

C10H10F6O2 — CID 5337950

IUPACprop-2-enyl 2,2-bis(trifluoromethyl)pent-4-enoate
SMILESC=CCOC(=O)C(CC=C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H10F6O2/c1-3-5-8(9(11,12)13,10(14,15)16)7(17)18-6-4-2/h3-4H,1-2,5-6H2
InChIKeyLTIBYAMTMGUDAH-UHFFFAOYSA-N
MW276.18 g/mol
LogP3.40
Rot. Bonds5

About prop-2-enyl 2,2-bis(trifluoromethyl)pent-4-enoate

prop-2-enyl 2,2-bis(trifluoromethyl)pent-4-enoate (PubChem CID 5337950) has the molecular formula C10H10F6O2 and a molecular weight of 276.18 g/mol. Its IUPAC name is prop-2-enyl 2,2-bis(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Nameprop-2-enyl 2,2-bis(trifluoromethyl)pent-4-enoate
PubChem CID5337950
Molecular FormulaC10H10F6O2
Molecular Weight276.18 g/mol
Exact Mass276.06
IUPAC Nameprop-2-enyl 2,2-bis(trifluoromethyl)pent-4-enoate
SMILESC=CCOC(=O)C(CC=C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H10F6O2/c1-3-5-8(9(11,12)13,10(14,15)16)7(17)18-6-4-2/h3-4H,1-2,5-6H2
InChIKeyLTIBYAMTMGUDAH-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.18
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2,2-bis(trifluoromethyl)pent-4-enoate?
The IUPAC name of prop-2-enyl 2,2-bis(trifluoromethyl)pent-4-enoate (CID 5337950) is prop-2-enyl 2,2-bis(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for prop-2-enyl 2,2-bis(trifluoromethyl)pent-4-enoate?
The canonical SMILES for prop-2-enyl 2,2-bis(trifluoromethyl)pent-4-enoate is C=CCOC(=O)C(CC=C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of prop-2-enyl 2,2-bis(trifluoromethyl)pent-4-enoate?
The InChIKey is LTIBYAMTMGUDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F6O2/c1-3-5-8(9(11,12)13,10(14,15)16)7(17)18-6-4-2/h3-4H,1-2,5-6H2.
What are the key properties of prop-2-enyl 2,2-bis(trifluoromethyl)pent-4-enoate?
prop-2-enyl 2,2-bis(trifluoromethyl)pent-4-enoate has a molecular weight of 276.18 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2,2-bis(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 5337950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).