1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-3-prop-2-enoyloxypropanoate

C10H10F6O4 — CID 170086005

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-3-prop-2-enoyloxypropanoate
SMILESC=CC(=O)OCC(C)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H10F6O4/c1-3-6(17)19-4-5(2)7(18)20-8(9(11,12)13)10(14,15)16/h3,5,8H,1,4H2,2H3
InChIKeyOTTUCGHFDGSMKJ-UHFFFAOYSA-N
MW308.17 g/mol
LogP2.39
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-3-prop-2-enoyloxypropanoate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-3-prop-2-enoyloxypropanoate (PubChem CID 170086005) has the molecular formula C10H10F6O4 and a molecular weight of 308.17 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-3-prop-2-enoyloxypropanoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-3-prop-2-enoyloxypropanoate
PubChem CID170086005
Molecular FormulaC10H10F6O4
Molecular Weight308.17 g/mol
Exact Mass308.05
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-3-prop-2-enoyloxypropanoate
SMILESC=CC(=O)OCC(C)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H10F6O4/c1-3-6(17)19-4-5(2)7(18)20-8(9(11,12)13)10(14,15)16/h3,5,8H,1,4H2,2H3
InChIKeyOTTUCGHFDGSMKJ-UHFFFAOYSA-N
XLogP2.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxypropyl 2-methyl-3-prop-2-enoyloxypropanoate
CID 151533065
phosphono 2-methyl-3-prop-2-enoyloxypropanoate
CID 174544812
methane;2-prop-2-enoyloxypropyl prop-2-enoate
CID 161351901
(4-hydroxy-2,3-dimethyl-4-prop-2-enoyloxybutyl) prop-2-enoate
CID 19428957
(3,3-difluoro-2,4,4-trimethyl-5-prop-2-enoyloxypentyl) prop-2-enoate
CID 134426860
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluoro-2-methyltetradecyl) prop-2-enoate
CID 152676014
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
[2-methyl-3-(2-methyl-3-prop-2-enoyloxypropoxy)carbonyloxypropyl] prop-2-enoate
CID 139835678
(4,4-difluoro-2,6-dihydroxy-7-prop-2-enoyloxyheptyl) prop-2-enoate
CID 155788262
3-hydroxy-2-(prop-2-enoyloxymethyl)butanoic acid
CID 174714719
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-prop-2-enoyloxydecyl) prop-2-enoate
CID 87166349
(2-methyl-3-methylsulfonylpropyl) prop-2-enoate
CID 146585677

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-3-prop-2-enoyloxypropanoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-3-prop-2-enoyloxypropanoate (CID 170086005) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-3-prop-2-enoyloxypropanoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-3-prop-2-enoyloxypropanoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-3-prop-2-enoyloxypropanoate is C=CC(=O)OCC(C)C(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-3-prop-2-enoyloxypropanoate?
The InChIKey is OTTUCGHFDGSMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F6O4/c1-3-6(17)19-4-5(2)7(18)20-8(9(11,12)13)10(14,15)16/h3,5,8H,1,4H2,2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-3-prop-2-enoyloxypropanoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-3-prop-2-enoyloxypropanoate has a molecular weight of 308.17 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-3-prop-2-enoyloxypropanoate is sourced from PubChem (CID 170086005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).