methyl 2,2-bis(trifluoromethyl)pent-4-enoate

C8H8F6O2 — CID 21062493

IUPACmethyl 2,2-bis(trifluoromethyl)pent-4-enoate
SMILESC=CCC(C(=O)OC)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H8F6O2/c1-3-4-6(5(15)16-2,7(9,10)11)8(12,13)14/h3H,1,4H2,2H3
InChIKeyNQXVZNRKBVIHBD-UHFFFAOYSA-N
MW250.14 g/mol
LogP2.85
Rot. Bonds3

About methyl 2,2-bis(trifluoromethyl)pent-4-enoate

methyl 2,2-bis(trifluoromethyl)pent-4-enoate (PubChem CID 21062493) has the molecular formula C8H8F6O2 and a molecular weight of 250.14 g/mol. Its IUPAC name is methyl 2,2-bis(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl 2,2-bis(trifluoromethyl)pent-4-enoate
PubChem CID21062493
Molecular FormulaC8H8F6O2
Molecular Weight250.14 g/mol
Exact Mass250.04
IUPAC Namemethyl 2,2-bis(trifluoromethyl)pent-4-enoate
SMILESC=CCC(C(=O)OC)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H8F6O2/c1-3-4-6(5(15)16-2,7(9,10)11)8(12,13)14/h3H,1,4H2,2H3
InChIKeyNQXVZNRKBVIHBD-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3,3-dimethyl-4-pentenoate
CID 114129
Allyl 2,2-bis(tri-fluoromethyl)-4-pentenoate
CID 5337950
Methyl 2-(heptafluoropropyl)-2-(trifluoromethyl)pent-4-en-1-oate
CID 3019400
Methyl 2-(fluorocarbonyl)-2-(trifluoromethyl)pent-4-enoate
CID 12541727
Methyl 2,2-difluoropent-4-enoate
CID 13962301
Methyl 2,2-dimethylpent-4-enoate
CID 11768679
4-Pentenoic acid, 2-(trifluoromethyl)-, ethyl ester
CID 10535862
Methyl 2-(trifluoromethyl)pent-4-enoate
CID 15724415
Dimethyl 2-prop-2-enyl-2-(trifluoromethyl)propanedioate
CID 12958006
Methyl 4-methyl-2,2-bis(trifluoromethyl)pent-4-enoate
CID 102104835
ethyl (2R)-2-(trifluoromethyl)pent-4-enoate
CID 134892707
Ethyl 2-prop-2-enyl-2-(trifluoromethyl)pent-4-enoate
CID 10489963

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-bis(trifluoromethyl)pent-4-enoate?
The IUPAC name of methyl 2,2-bis(trifluoromethyl)pent-4-enoate (CID 21062493) is methyl 2,2-bis(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for methyl 2,2-bis(trifluoromethyl)pent-4-enoate?
The canonical SMILES for methyl 2,2-bis(trifluoromethyl)pent-4-enoate is C=CCC(C(=O)OC)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl 2,2-bis(trifluoromethyl)pent-4-enoate?
The InChIKey is NQXVZNRKBVIHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F6O2/c1-3-4-6(5(15)16-2,7(9,10)11)8(12,13)14/h3H,1,4H2,2H3.
What are the key properties of methyl 2,2-bis(trifluoromethyl)pent-4-enoate?
methyl 2,2-bis(trifluoromethyl)pent-4-enoate has a molecular weight of 250.14 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-bis(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 21062493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).