2-methylbutanoic acid;prop-2-enoic acid;3,3,3-trifluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate;3,3,3-trifluoropropyl 2-(6-ethenylnaphthalen-2-yl)oxyacetate

C44H50F6O10 — CID 162146086

IUPAC2-methylbutanoic acid;prop-2-enoic acid;3,3,3-trifluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate;3,3,3-trifluoropropyl 2-(6-ethenylnaphthalen-2-yl)oxyacetate
SMILESC=CC(=O)O.C=Cc1ccc2cc(OCC(=O)OCCC(F)(F)F)ccc2c1.CCC(C)C(=O)O.CCC(C)c1ccc2cc(OCC(=O)OCCC(F)(F)F)ccc2c1
InChIInChI=1S/C19H21F3O3.C17H15F3O3.C5H10O2.C3H4O2/c1-3-13(2)14-4-5-16-11-17(7-6-15(16)10-14)25-12-18(23)24-9-8-19(20,21)22;1-2-12-3-4-14-10-15(6-5-13(14)9-12)23-11-16(21)22-8-7-17(18,19)20;1-3-4(2)5(6)7;1-2-3(4)5/h4-7,10-11,13H,3,8-9,12H2,1-2H3;2-6,9-10H,1,7-8,11H2;4H,3H2,1-2H3,(H,6,7);2H,1H2,(H,4,5)
InChIKeyZKOMNLMEWHHKNY-UHFFFAOYSA-N
MW852.86 g/mol
LogP10.96
Rot. Bonds16

About 2-methylbutanoic acid;prop-2-enoic acid;3,3,3-trifluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate;3,3,3-trifluoropropyl 2-(6-ethenylnaphthalen-2-yl)oxyacetate

2-methylbutanoic acid;prop-2-enoic acid;3,3,3-trifluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate;3,3,3-trifluoropropyl 2-(6-ethenylnaphthalen-2-yl)oxyacetate (PubChem CID 162146086) has the molecular formula C44H50F6O10 and a molecular weight of 852.86 g/mol. Its IUPAC name is 2-methylbutanoic acid;prop-2-enoic acid;3,3,3-trifluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate;3,3,3-trifluoropropyl 2-(6-ethenylnaphthalen-2-yl)oxyacetate.

Molecular Properties

Compound Name2-methylbutanoic acid;prop-2-enoic acid;3,3,3-trifluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate;3,3,3-trifluoropropyl 2-(6-ethenylnaphthalen-2-yl)oxyacetate
PubChem CID162146086
Molecular FormulaC44H50F6O10
Molecular Weight852.86 g/mol
Exact Mass852.33
IUPAC Name2-methylbutanoic acid;prop-2-enoic acid;3,3,3-trifluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate;3,3,3-trifluoropropyl 2-(6-ethenylnaphthalen-2-yl)oxyacetate
SMILESC=CC(=O)O.C=Cc1ccc2cc(OCC(=O)OCCC(F)(F)F)ccc2c1.CCC(C)C(=O)O.CCC(C)c1ccc2cc(OCC(=O)OCCC(F)(F)F)ccc2c1
InChIInChI=1S/C19H21F3O3.C17H15F3O3.C5H10O2.C3H4O2/c1-3-13(2)14-4-5-16-11-17(7-6-15(16)10-14)25-12-18(23)24-9-8-19(20,21)22;1-2-12-3-4-14-10-15(6-5-13(14)9-12)23-11-16(21)22-8-7-17(18,19)20;1-3-4(2)5(6)7;1-2-3(4)5/h4-7,10-11,13H,3,8-9,12H2,1-2H3;2-6,9-10H,1,7-8,11H2;4H,3H2,1-2H3,(H,6,7);2H,1H2,(H,4,5)
InChIKeyZKOMNLMEWHHKNY-UHFFFAOYSA-N
XLogP10.96
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.86
LogP ≤ 510.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-methylbutanoic acid;prop-2-enoic acid;3,3,3-trifluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate;3,3,3-trifluoropropyl 2-(6-ethenylnaphthalen-2-yl)oxyacetate with MolForge

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Related Compounds

molecular fluorine;2,2,3,3,3-pentafluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate;2,2,3,3,3-pentafluoropropyl 2-(6-ethenylnaphthalen-2-yl)oxyacetate;(5-sulfamoyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(5-sulfamoyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 158719581
propyl 2-(4-ethenylphenoxy)acetate
CID 23504150
methyl 2-[6-(2-methoxy-2-oxoethoxy)naphthalen-2-yl]propanoate
CID 59253984
tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 18731020
2-[(6-ethenylnaphthalen-2-yl)oxymethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 154615112
(E)-3-[6-(8-prop-2-enoyloxyoctoxy)naphthalen-2-yl]prop-2-enoic acid
CID 144827008
bis(1-butan-2-yl-4-ethenylbenzene);(4-butan-2-ylphenyl) prop-2-enoate;bis(1,4-di(butan-2-yl)benzene);bis(5-methylheptyl prop-2-enoate);styrene
CID 159982736
1-butan-2-yl-4-ethoxybenzene;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;2-methylbutanoic acid;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;styrene
CID 158505705
1,4-bis(ethenyl)benzene;tris(butan-2-ylbenzene);1-butan-2-yl-4-ethenylbenzene;(4-butan-2-ylphenyl) prop-2-enoate;hex-5-enyl prop-2-enoate;[4-prop-2-enoyloxy-3-[[4-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)butoxy]methyl]-3-(prop-2-enoyloxymethyl)butyl] prop-2-enoate
CID 158487867
2-hydroxyethyl 2-naphthalen-2-yloxyacetate
CID 21297754
tert-butyl 2-(4-ethenylphenoxy)acetate
CID 18762166
2-[2-(1,1-difluoropropyl)-4-ethenylphenoxy]propanoic acid
CID 175190331

Frequently Asked Questions

What is the IUPAC name of 2-methylbutanoic acid;prop-2-enoic acid;3,3,3-trifluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate;3,3,3-trifluoropropyl 2-(6-ethenylnaphthalen-2-yl)oxyacetate?
The IUPAC name of 2-methylbutanoic acid;prop-2-enoic acid;3,3,3-trifluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate;3,3,3-trifluoropropyl 2-(6-ethenylnaphthalen-2-yl)oxyacetate (CID 162146086) is 2-methylbutanoic acid;prop-2-enoic acid;3,3,3-trifluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate;3,3,3-trifluoropropyl 2-(6-ethenylnaphthalen-2-yl)oxyacetate.
What is the SMILES notation for 2-methylbutanoic acid;prop-2-enoic acid;3,3,3-trifluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate;3,3,3-trifluoropropyl 2-(6-ethenylnaphthalen-2-yl)oxyacetate?
The canonical SMILES for 2-methylbutanoic acid;prop-2-enoic acid;3,3,3-trifluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate;3,3,3-trifluoropropyl 2-(6-ethenylnaphthalen-2-yl)oxyacetate is C=CC(=O)O.C=Cc1ccc2cc(OCC(=O)OCCC(F)(F)F)ccc2c1.CCC(C)C(=O)O.CCC(C)c1ccc2cc(OCC(=O)OCCC(F)(F)F)ccc2c1.
What is the InChIKey of 2-methylbutanoic acid;prop-2-enoic acid;3,3,3-trifluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate;3,3,3-trifluoropropyl 2-(6-ethenylnaphthalen-2-yl)oxyacetate?
The InChIKey is ZKOMNLMEWHHKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3O3.C17H15F3O3.C5H10O2.C3H4O2/c1-3-13(2)14-4-5-16-11-17(7-6-15(16)10-14)25-12-18(23)24-9-8-19(20,21)22;1-2-12-3-4-14-10-15(6-5-13(14)9-12)23-11-16(21)22-8-7-17(18,19)20;1-3-4(2)5(6)7;1-2-3(4)5/h4-7,10-11,13H,3,8-9,12H2,1-2H3;2-6,9-10H,1,7-8,11H2;4H,3H2,1-2H3,(H,6,7);2H,1H2,(H,4,5).
What are the key properties of 2-methylbutanoic acid;prop-2-enoic acid;3,3,3-trifluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate;3,3,3-trifluoropropyl 2-(6-ethenylnaphthalen-2-yl)oxyacetate?
2-methylbutanoic acid;prop-2-enoic acid;3,3,3-trifluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate;3,3,3-trifluoropropyl 2-(6-ethenylnaphthalen-2-yl)oxyacetate has a molecular weight of 852.86 g/mol, XLogP of 10.96, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutanoic acid;prop-2-enoic acid;3,3,3-trifluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate;3,3,3-trifluoropropyl 2-(6-ethenylnaphthalen-2-yl)oxyacetate is sourced from PubChem (CID 162146086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).