2-methylprop-2-enoic acid;4-[2-(trifluoromethyl)prop-2-enoyloxy]butanoic acid

C12H15F3O6 — CID 159777965

IUPAC2-methylprop-2-enoic acid;4-[2-(trifluoromethyl)prop-2-enoyloxy]butanoic acid
SMILESC=C(C(=O)OCCCC(=O)O)C(F)(F)F.C=C(C)C(=O)O
InChIInChI=1S/C8H9F3O4.C4H6O2/c1-5(8(9,10)11)7(14)15-4-2-3-6(12)13;1-3(2)4(5)6/h1-4H2,(H,12,13);1H2,2H3,(H,5,6)
InChIKeyNGZJKTPRLZCBLO-UHFFFAOYSA-N
MW312.24 g/mol
LogP2.16
Rot. Bonds6

About 2-methylprop-2-enoic acid;4-[2-(trifluoromethyl)prop-2-enoyloxy]butanoic acid

2-methylprop-2-enoic acid;4-[2-(trifluoromethyl)prop-2-enoyloxy]butanoic acid (PubChem CID 159777965) has the molecular formula C12H15F3O6 and a molecular weight of 312.24 g/mol. Its IUPAC name is 2-methylprop-2-enoic acid;4-[2-(trifluoromethyl)prop-2-enoyloxy]butanoic acid.

Molecular Properties

Compound Name2-methylprop-2-enoic acid;4-[2-(trifluoromethyl)prop-2-enoyloxy]butanoic acid
PubChem CID159777965
Molecular FormulaC12H15F3O6
Molecular Weight312.24 g/mol
Exact Mass312.08
IUPAC Name2-methylprop-2-enoic acid;4-[2-(trifluoromethyl)prop-2-enoyloxy]butanoic acid
SMILESC=C(C(=O)OCCCC(=O)O)C(F)(F)F.C=C(C)C(=O)O
InChIInChI=1S/C8H9F3O4.C4H6O2/c1-5(8(9,10)11)7(14)15-4-2-3-6(12)13;1-3(2)4(5)6/h1-4H2,(H,12,13);1H2,2H3,(H,5,6)
InChIKeyNGZJKTPRLZCBLO-UHFFFAOYSA-N
XLogP2.16
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-(2-methylprop-2-enoyloxy)nonanoic acid
CID 58887171
14-(2-methylprop-2-enoyloxy)tetradecanoic acid
CID 139687613
10-[3-(2-methylprop-2-enoyloxy)propylamino]-10-oxodecanoic acid
CID 118143869
8-[3-(2-methylprop-2-enoyloxy)propylamino]-8-oxooctanoic acid
CID 118143504
[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-(trifluoromethyl)prop-2-enoate
CID 23593436
6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741
butanedioic acid;bis(2-methylprop-2-enoic acid)
CID 87659592
dodecyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 18508448
2-methylprop-2-enoic acid;4-(3-sulfopropoxycarbonyl)pent-4-ene-1-sulfonic acid
CID 154927960
2-methylprop-2-enoic acid;2,2,2-trifluoroacetic acid
CID 157277340
3-(3,3-dimethyl-2-methylidenebutanoyl)oxypropyl 3,3-dimethyl-2-methylidenebutanoate
CID 175270584
3-ethoxypropyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 160952055

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoic acid;4-[2-(trifluoromethyl)prop-2-enoyloxy]butanoic acid?
The IUPAC name of 2-methylprop-2-enoic acid;4-[2-(trifluoromethyl)prop-2-enoyloxy]butanoic acid (CID 159777965) is 2-methylprop-2-enoic acid;4-[2-(trifluoromethyl)prop-2-enoyloxy]butanoic acid.
What is the SMILES notation for 2-methylprop-2-enoic acid;4-[2-(trifluoromethyl)prop-2-enoyloxy]butanoic acid?
The canonical SMILES for 2-methylprop-2-enoic acid;4-[2-(trifluoromethyl)prop-2-enoyloxy]butanoic acid is C=C(C(=O)OCCCC(=O)O)C(F)(F)F.C=C(C)C(=O)O.
What is the InChIKey of 2-methylprop-2-enoic acid;4-[2-(trifluoromethyl)prop-2-enoyloxy]butanoic acid?
The InChIKey is NGZJKTPRLZCBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O4.C4H6O2/c1-5(8(9,10)11)7(14)15-4-2-3-6(12)13;1-3(2)4(5)6/h1-4H2,(H,12,13);1H2,2H3,(H,5,6).
What are the key properties of 2-methylprop-2-enoic acid;4-[2-(trifluoromethyl)prop-2-enoyloxy]butanoic acid?
2-methylprop-2-enoic acid;4-[2-(trifluoromethyl)prop-2-enoyloxy]butanoic acid has a molecular weight of 312.24 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoic acid;4-[2-(trifluoromethyl)prop-2-enoyloxy]butanoic acid is sourced from PubChem (CID 159777965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).