2,2-difluoropropyl 4-methyl-2-(2-methylprop-2-enoyloxy)pentanoate

C13H20F2O4 — CID 89308639

IUPAC2,2-difluoropropyl 4-methyl-2-(2-methylprop-2-enoyloxy)pentanoate
SMILESC=C(C)C(=O)OC(CC(C)C)C(=O)OCC(C)(F)F
InChIInChI=1S/C13H20F2O4/c1-8(2)6-10(19-11(16)9(3)4)12(17)18-7-13(5,14)15/h8,10H,3,6-7H2,1-2,4-5H3
InChIKeyJXGUMUBJHZPJSI-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.72
Rot. Bonds7

About 2,2-difluoropropyl 4-methyl-2-(2-methylprop-2-enoyloxy)pentanoate

2,2-difluoropropyl 4-methyl-2-(2-methylprop-2-enoyloxy)pentanoate (PubChem CID 89308639) has the molecular formula C13H20F2O4 and a molecular weight of 278.30 g/mol. Its IUPAC name is 2,2-difluoropropyl 4-methyl-2-(2-methylprop-2-enoyloxy)pentanoate.

Molecular Properties

Compound Name2,2-difluoropropyl 4-methyl-2-(2-methylprop-2-enoyloxy)pentanoate
PubChem CID89308639
Molecular FormulaC13H20F2O4
Molecular Weight278.30 g/mol
Exact Mass278.13
IUPAC Name2,2-difluoropropyl 4-methyl-2-(2-methylprop-2-enoyloxy)pentanoate
SMILESC=C(C)C(=O)OC(CC(C)C)C(=O)OCC(C)(F)F
InChIInChI=1S/C13H20F2O4/c1-8(2)6-10(19-11(16)9(3)4)12(17)18-7-13(5,14)15/h8,10H,3,6-7H2,1-2,4-5H3
InChIKeyJXGUMUBJHZPJSI-UHFFFAOYSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2-difluoropropyl 4-methyl-2-(2-methylprop-2-enoyloxy)pentanoate 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

[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
propan-2-yl 2-methylprop-2-enoate
CID 146421311
2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 9608
[3-bromo-2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 154123375
[2-[[2-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-difluoromethoxy]-2,2-difluoroethyl] 2-methylpropanoate
CID 58536590
[3,4-bis[(2-fluoro-2-methylpropanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2-fluoro-2-methylpropanoate
CID 134298011
methane;[1-[3-methoxy-2,2-bis(methoxymethyl)propoxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 158649110
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
2-methylprop-2-enoyl (2S)-2-amino-4-methylpentanoate
CID 175101609
(1,1,2,2,3,3-hexafluoro-4-methylpentyl) 2-methylprop-2-enoate
CID 150017799
(2,2,3,3-tetrafluoro-1-hydroxybutyl) 2-methylprop-2-enoate
CID 21187236
4-methylpentan-2-yloxymethyl 2-methylprop-2-enoate
CID 59189148

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropyl 4-methyl-2-(2-methylprop-2-enoyloxy)pentanoate?
The IUPAC name of 2,2-difluoropropyl 4-methyl-2-(2-methylprop-2-enoyloxy)pentanoate (CID 89308639) is 2,2-difluoropropyl 4-methyl-2-(2-methylprop-2-enoyloxy)pentanoate.
What is the SMILES notation for 2,2-difluoropropyl 4-methyl-2-(2-methylprop-2-enoyloxy)pentanoate?
The canonical SMILES for 2,2-difluoropropyl 4-methyl-2-(2-methylprop-2-enoyloxy)pentanoate is C=C(C)C(=O)OC(CC(C)C)C(=O)OCC(C)(F)F.
What is the InChIKey of 2,2-difluoropropyl 4-methyl-2-(2-methylprop-2-enoyloxy)pentanoate?
The InChIKey is JXGUMUBJHZPJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2O4/c1-8(2)6-10(19-11(16)9(3)4)12(17)18-7-13(5,14)15/h8,10H,3,6-7H2,1-2,4-5H3.
What are the key properties of 2,2-difluoropropyl 4-methyl-2-(2-methylprop-2-enoyloxy)pentanoate?
2,2-difluoropropyl 4-methyl-2-(2-methylprop-2-enoyloxy)pentanoate has a molecular weight of 278.30 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropyl 4-methyl-2-(2-methylprop-2-enoyloxy)pentanoate is sourced from PubChem (CID 89308639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).