(4,4,4-trifluoro-1-hydroxy-1-methoxybutan-2-yl) 2-methylprop-2-enoate

C9H13F3O4 — CID 139912990

IUPAC(4,4,4-trifluoro-1-hydroxy-1-methoxybutan-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC(F)(F)F)C(O)OC
InChIInChI=1S/C9H13F3O4/c1-5(2)7(13)16-6(8(14)15-3)4-9(10,11)12/h6,8,14H,1,4H2,2-3H3
InChIKeySPDNIWHSFSWCOX-UHFFFAOYSA-N
MW242.19 g/mol
LogP1.39
Rot. Bonds5

About (4,4,4-trifluoro-1-hydroxy-1-methoxybutan-2-yl) 2-methylprop-2-enoate

(4,4,4-trifluoro-1-hydroxy-1-methoxybutan-2-yl) 2-methylprop-2-enoate (PubChem CID 139912990) has the molecular formula C9H13F3O4 and a molecular weight of 242.19 g/mol. Its IUPAC name is (4,4,4-trifluoro-1-hydroxy-1-methoxybutan-2-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(4,4,4-trifluoro-1-hydroxy-1-methoxybutan-2-yl) 2-methylprop-2-enoate
PubChem CID139912990
Molecular FormulaC9H13F3O4
Molecular Weight242.19 g/mol
Exact Mass242.08
IUPAC Name(4,4,4-trifluoro-1-hydroxy-1-methoxybutan-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC(F)(F)F)C(O)OC
InChIInChI=1S/C9H13F3O4/c1-5(2)7(13)16-6(8(14)15-3)4-9(10,11)12/h6,8,14H,1,4H2,2-3H3
InChIKeySPDNIWHSFSWCOX-UHFFFAOYSA-N
XLogP1.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxy-1-methoxyheptyl) 2-methylprop-2-enoate
CID 139918501
1,4,4,4-tetrafluorobutyl 2-methylprop-2-enoate
CID 87071252
[1,1,1-trifluoro-2-hydroxy-5,6-dimethyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate
CID 118200750
dimethoxymethyl 2-methylprop-2-enoate
CID 23110377
[3,4-bis[(2-fluoro-2-methylpropanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2-fluoro-2-methylpropanoate
CID 134298011
(2,2,3,3-tetrafluoro-1-hydroxybutyl) 2-methylprop-2-enoate
CID 21187236
(5,5,5-trifluoro-1-hydroxypentan-2-yl) 2-methylprop-2-enoate
CID 139913005
(1-hydroxy-2-methylpropyl) 2-methylprop-2-enoate
CID 54304297
1,2,3-trihydroxypropyl 2-methylprop-2-enoate
CID 21401083
(1,1,1-trifluoro-4-methylpent-3-en-2-yl) 2-methylprop-2-enoate
CID 167189028
[3,4-bis[(2,2-difluoro-3-methylbutanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2,2-difluoro-3-methylbutanoate
CID 134298038
[5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)dodecan-3-yl] 2-methylprop-2-enoate
CID 123140049

Frequently Asked Questions

What is the IUPAC name of (4,4,4-trifluoro-1-hydroxy-1-methoxybutan-2-yl) 2-methylprop-2-enoate?
The IUPAC name of (4,4,4-trifluoro-1-hydroxy-1-methoxybutan-2-yl) 2-methylprop-2-enoate (CID 139912990) is (4,4,4-trifluoro-1-hydroxy-1-methoxybutan-2-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (4,4,4-trifluoro-1-hydroxy-1-methoxybutan-2-yl) 2-methylprop-2-enoate?
The canonical SMILES for (4,4,4-trifluoro-1-hydroxy-1-methoxybutan-2-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(CC(F)(F)F)C(O)OC.
What is the InChIKey of (4,4,4-trifluoro-1-hydroxy-1-methoxybutan-2-yl) 2-methylprop-2-enoate?
The InChIKey is SPDNIWHSFSWCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O4/c1-5(2)7(13)16-6(8(14)15-3)4-9(10,11)12/h6,8,14H,1,4H2,2-3H3.
What are the key properties of (4,4,4-trifluoro-1-hydroxy-1-methoxybutan-2-yl) 2-methylprop-2-enoate?
(4,4,4-trifluoro-1-hydroxy-1-methoxybutan-2-yl) 2-methylprop-2-enoate has a molecular weight of 242.19 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,4-trifluoro-1-hydroxy-1-methoxybutan-2-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 139912990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).