propan-2-yl 3-(2-methylprop-2-enoyloxy)-2,2-bis(trifluoromethyl)butanoate

C13H16F6O4 — CID 89484769

IUPACpropan-2-yl 3-(2-methylprop-2-enoyloxy)-2,2-bis(trifluoromethyl)butanoate
SMILESC=C(C)C(=O)OC(C)C(C(=O)OC(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H16F6O4/c1-6(2)9(20)23-8(5)11(12(14,15)16,13(17,18)19)10(21)22-7(3)4/h7-8H,1H2,2-5H3
InChIKeyIEFGONHCMQFTIU-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.56
Rot. Bonds5

About propan-2-yl 3-(2-methylprop-2-enoyloxy)-2,2-bis(trifluoromethyl)butanoate

propan-2-yl 3-(2-methylprop-2-enoyloxy)-2,2-bis(trifluoromethyl)butanoate (PubChem CID 89484769) has the molecular formula C13H16F6O4 and a molecular weight of 350.26 g/mol. Its IUPAC name is propan-2-yl 3-(2-methylprop-2-enoyloxy)-2,2-bis(trifluoromethyl)butanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(2-methylprop-2-enoyloxy)-2,2-bis(trifluoromethyl)butanoate
PubChem CID89484769
Molecular FormulaC13H16F6O4
Molecular Weight350.26 g/mol
Exact Mass350.10
IUPAC Namepropan-2-yl 3-(2-methylprop-2-enoyloxy)-2,2-bis(trifluoromethyl)butanoate
SMILESC=C(C)C(=O)OC(C)C(C(=O)OC(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H16F6O4/c1-6(2)9(20)23-8(5)11(12(14,15)16,13(17,18)19)10(21)22-7(3)4/h7-8H,1H2,2-5H3
InChIKeyIEFGONHCMQFTIU-UHFFFAOYSA-N
XLogP3.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze propan-2-yl 3-(2-methylprop-2-enoyloxy)-2,2-bis(trifluoromethyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosan-2-yl 2-methylprop-2-enoate
CID 87776584
propan-2-yl 2-methylprop-2-enoate
CID 146421311
(1,1-difluoro-1-methoxysulfonylpropan-2-yl) 2-methylprop-2-enoate
CID 160696452
azane;(3-chloro-3-methylbutan-2-yl) 2-methylprop-2-enoate
CID 87146988
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
[3,5-difluoro-4-(fluoromethyl)-4-hydroxypentan-2-yl] 2-methylprop-2-enoate
CID 89260977
1,2,2,3,3,4,4,4-octafluorobutyl 2-methylprop-2-enoate
CID 22610830
(3-amino-3-hydroxybutan-2-yl) 2-methylprop-2-enoate;azane;dihydrochloride
CID 173041464
1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethanesulfonic acid
CID 58491434
[2-acetyloxy-1,1,1-trifluoro-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate
CID 118548748
propan-2-yl 2-chloro-2,2-difluoroacetate
CID 14008863

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(2-methylprop-2-enoyloxy)-2,2-bis(trifluoromethyl)butanoate?
The IUPAC name of propan-2-yl 3-(2-methylprop-2-enoyloxy)-2,2-bis(trifluoromethyl)butanoate (CID 89484769) is propan-2-yl 3-(2-methylprop-2-enoyloxy)-2,2-bis(trifluoromethyl)butanoate.
What is the SMILES notation for propan-2-yl 3-(2-methylprop-2-enoyloxy)-2,2-bis(trifluoromethyl)butanoate?
The canonical SMILES for propan-2-yl 3-(2-methylprop-2-enoyloxy)-2,2-bis(trifluoromethyl)butanoate is C=C(C)C(=O)OC(C)C(C(=O)OC(C)C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of propan-2-yl 3-(2-methylprop-2-enoyloxy)-2,2-bis(trifluoromethyl)butanoate?
The InChIKey is IEFGONHCMQFTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F6O4/c1-6(2)9(20)23-8(5)11(12(14,15)16,13(17,18)19)10(21)22-7(3)4/h7-8H,1H2,2-5H3.
What are the key properties of propan-2-yl 3-(2-methylprop-2-enoyloxy)-2,2-bis(trifluoromethyl)butanoate?
propan-2-yl 3-(2-methylprop-2-enoyloxy)-2,2-bis(trifluoromethyl)butanoate has a molecular weight of 350.26 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(2-methylprop-2-enoyloxy)-2,2-bis(trifluoromethyl)butanoate is sourced from PubChem (CID 89484769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).