4,4,4-trifluoro-3-(2-methylprop-2-enoyloxymethyl)butanoic acid

C9H11F3O4 — CID 167048616

IUPAC4,4,4-trifluoro-3-(2-methylprop-2-enoyloxymethyl)butanoic acid
SMILESC=C(C)C(=O)OCC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C9H11F3O4/c1-5(2)8(15)16-4-6(3-7(13)14)9(10,11)12/h6H,1,3-4H2,2H3,(H,13,14)
InChIKeyOWYDYWZWTMLNDE-UHFFFAOYSA-N
MW240.18 g/mol
LogP1.76
Rot. Bonds5

About 4,4,4-trifluoro-3-(2-methylprop-2-enoyloxymethyl)butanoic acid

4,4,4-trifluoro-3-(2-methylprop-2-enoyloxymethyl)butanoic acid (PubChem CID 167048616) has the molecular formula C9H11F3O4 and a molecular weight of 240.18 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(2-methylprop-2-enoyloxymethyl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(2-methylprop-2-enoyloxymethyl)butanoic acid
PubChem CID167048616
Molecular FormulaC9H11F3O4
Molecular Weight240.18 g/mol
Exact Mass240.06
IUPAC Name4,4,4-trifluoro-3-(2-methylprop-2-enoyloxymethyl)butanoic acid
SMILESC=C(C)C(=O)OCC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C9H11F3O4/c1-5(2)8(15)16-4-6(3-7(13)14)9(10,11)12/h6H,1,3-4H2,2H3,(H,13,14)
InChIKeyOWYDYWZWTMLNDE-UHFFFAOYSA-N
XLogP1.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4,4-trifluoro-3-(methoxymethyl)butanoic acid
CID 82405962
2-(2-methylprop-2-enoyloxymethyl)butanedioic acid
CID 19370064
[3,3,4,4,4-pentafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)butyl] 2-methylprop-2-enoate
CID 102083174
(4,4,5,5,6,6,7,7-octafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate
CID 139918530
3-(acetamidomethyl)-4-(2-methylprop-2-enoyloxy)butanoic acid
CID 20793488
2,3,3,4,5,5,6,6,7,7-decafluoroheptyl 2-methylprop-2-enoate
CID 18477233
2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]butanedioic acid
CID 151064660
(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoic acid
CID 24812035
[4,4,5,5,6,6,7,7-octafluoro-2,9-dihydroxy-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 15507715
2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 9608
(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoro-2-hydroxyundecyl) 2-methylprop-2-enoate
CID 139918567
3-(2-methylprop-2-enoyloxy)-2-phosphanylpropanoic acid
CID 141058700

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(2-methylprop-2-enoyloxymethyl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(2-methylprop-2-enoyloxymethyl)butanoic acid (CID 167048616) is 4,4,4-trifluoro-3-(2-methylprop-2-enoyloxymethyl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(2-methylprop-2-enoyloxymethyl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(2-methylprop-2-enoyloxymethyl)butanoic acid is C=C(C)C(=O)OCC(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(2-methylprop-2-enoyloxymethyl)butanoic acid?
The InChIKey is OWYDYWZWTMLNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O4/c1-5(2)8(15)16-4-6(3-7(13)14)9(10,11)12/h6H,1,3-4H2,2H3,(H,13,14).
What are the key properties of 4,4,4-trifluoro-3-(2-methylprop-2-enoyloxymethyl)butanoic acid?
4,4,4-trifluoro-3-(2-methylprop-2-enoyloxymethyl)butanoic acid has a molecular weight of 240.18 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(2-methylprop-2-enoyloxymethyl)butanoic acid is sourced from PubChem (CID 167048616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).