2-methylpent-2-enyl 2,6-bis(trifluoromethyl)benzoate

C15H14F6O2 — CID 143817709

IUPAC2-methylpent-2-enyl 2,6-bis(trifluoromethyl)benzoate
SMILESCCC=C(C)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C15H14F6O2/c1-3-5-9(2)8-23-13(22)12-10(14(16,17)18)6-4-7-11(12)15(19,20)21/h4-7H,3,8H2,1-2H3
InChIKeyDARZVLAVFKMKJR-UHFFFAOYSA-N
MW340.26 g/mol
LogP5.24
Rot. Bonds4

About 2-methylpent-2-enyl 2,6-bis(trifluoromethyl)benzoate

2-methylpent-2-enyl 2,6-bis(trifluoromethyl)benzoate (PubChem CID 143817709) has the molecular formula C15H14F6O2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 2-methylpent-2-enyl 2,6-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name2-methylpent-2-enyl 2,6-bis(trifluoromethyl)benzoate
PubChem CID143817709
Molecular FormulaC15H14F6O2
Molecular Weight340.26 g/mol
Exact Mass340.09
IUPAC Name2-methylpent-2-enyl 2,6-bis(trifluoromethyl)benzoate
SMILESCCC=C(C)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C15H14F6O2/c1-3-5-9(2)8-23-13(22)12-10(14(16,17)18)6-4-7-11(12)15(19,20)21/h4-7H,3,8H2,1-2H3
InChIKeyDARZVLAVFKMKJR-UHFFFAOYSA-N
XLogP5.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.26
LogP ≤ 55.24
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

2-methylpent-2-enyl benzoate
CID 67081704
ethyl 2-(2-oxopropyl)-6-(trifluoromethyl)benzoate
CID 134640898
1-[2-ethyl-6-(trifluoromethyl)phenyl]ethanone
CID 149400336
ethyl 2-(2-cyanoethyl)-6-(trifluoromethyl)benzoate
CID 134640914
methyl 2-ethyl-6-(trifluoromethyl)benzoate
CID 162602543
(4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-(dodecanoylamino)-5-oxohexanoic acid
CID 58899010
octyl 2-fluoro-6-(trifluoromethyl)benzoate
CID 91730635
(4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-4-carboxy-2-(dodecanoylamino)butanoyl]amino]-5-oxohexanoic acid
CID 58899024
pentan-2-yl 2-fluoro-6-(trifluoromethyl)benzoate
CID 91730854
ethyl 2,3-difluoro-6-(trifluoromethyl)benzoate
CID 18792115
ethyl 2-amino-3-methyl-6-(trifluoromethyl)benzoate
CID 79242596
methyl 2-methylsulfanyl-6-(trifluoromethyl)benzoate
CID 91880964

Frequently Asked Questions

What is the IUPAC name of 2-methylpent-2-enyl 2,6-bis(trifluoromethyl)benzoate?
The IUPAC name of 2-methylpent-2-enyl 2,6-bis(trifluoromethyl)benzoate (CID 143817709) is 2-methylpent-2-enyl 2,6-bis(trifluoromethyl)benzoate.
What is the SMILES notation for 2-methylpent-2-enyl 2,6-bis(trifluoromethyl)benzoate?
The canonical SMILES for 2-methylpent-2-enyl 2,6-bis(trifluoromethyl)benzoate is CCC=C(C)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F.
What is the InChIKey of 2-methylpent-2-enyl 2,6-bis(trifluoromethyl)benzoate?
The InChIKey is DARZVLAVFKMKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F6O2/c1-3-5-9(2)8-23-13(22)12-10(14(16,17)18)6-4-7-11(12)15(19,20)21/h4-7H,3,8H2,1-2H3.
What are the key properties of 2-methylpent-2-enyl 2,6-bis(trifluoromethyl)benzoate?
2-methylpent-2-enyl 2,6-bis(trifluoromethyl)benzoate has a molecular weight of 340.26 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpent-2-enyl 2,6-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 143817709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).