bis[2-(trifluoromethyl)cyclobutyl] 2-methylidenebutanedioate

C15H16F6O4 — CID 139640325

IUPACbis[2-(trifluoromethyl)cyclobutyl] 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC1CCC1C(F)(F)F)C(=O)OC1CCC1C(F)(F)F
InChIInChI=1S/C15H16F6O4/c1-7(13(23)25-11-5-3-9(11)15(19,20)21)6-12(22)24-10-4-2-8(10)14(16,17)18/h8-11H,1-6H2
InChIKeyZRZZQDRCMMXARQ-UHFFFAOYSA-N
MW374.28 g/mol
LogP3.70
Rot. Bonds5

About bis[2-(trifluoromethyl)cyclobutyl] 2-methylidenebutanedioate

bis[2-(trifluoromethyl)cyclobutyl] 2-methylidenebutanedioate (PubChem CID 139640325) has the molecular formula C15H16F6O4 and a molecular weight of 374.28 g/mol. Its IUPAC name is bis[2-(trifluoromethyl)cyclobutyl] 2-methylidenebutanedioate.

Molecular Properties

Compound Namebis[2-(trifluoromethyl)cyclobutyl] 2-methylidenebutanedioate
PubChem CID139640325
Molecular FormulaC15H16F6O4
Molecular Weight374.28 g/mol
Exact Mass374.10
IUPAC Namebis[2-(trifluoromethyl)cyclobutyl] 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC1CCC1C(F)(F)F)C(=O)OC1CCC1C(F)(F)F
InChIInChI=1S/C15H16F6O4/c1-7(13(23)25-11-5-3-9(11)15(19,20)21)6-12(22)24-10-4-2-8(10)14(16,17)18/h8-11H,1-6H2
InChIKeyZRZZQDRCMMXARQ-UHFFFAOYSA-N
XLogP3.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 53.70
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-(trifluoromethyl)cyclohexyl] 2-methylprop-2-enoate
CID 141230505
3-(2-hydroxycyclohexyl)oxycarbonylbut-3-enoic acid
CID 175713835
4-O-cyclohexyl 1-O-(1,1-dioxothietan-3-yl) 2-methylidenebutanedioate
CID 155255692
[2-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclobutyl] 2-methylprop-2-enoate
CID 129118471
2-(4-cyclohexyloxy-2-methylidene-4-oxobutanoyl)oxy-3,3,3-trifluoropropanoic acid
CID 155255476
bis(2,2,6,6-tetramethylpiperidin-4-yl) 2-methylidenebutanedioate
CID 21134251
2-(4-cycloheptyloxy-2-methylidene-4-oxobutanoyl)oxyacetic acid
CID 155255732
bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-methylidenebutanedioate
CID 54002279
[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-methylprop-2-enoate
CID 58819273
4-O-(1,1,2,2,2-pentafluoroethyl) 1-O-propan-2-yl 2-methylidenebutanedioate
CID 139842370
2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)prop-2-enoate
CID 20768646
4-O-spiro[3.3]heptan-2-yl 1-O-(3,3,3-trifluoro-2,2-dihydroxypropyl) 2-methylidenebutanedioate
CID 155255402

Frequently Asked Questions

What is the IUPAC name of bis[2-(trifluoromethyl)cyclobutyl] 2-methylidenebutanedioate?
The IUPAC name of bis[2-(trifluoromethyl)cyclobutyl] 2-methylidenebutanedioate (CID 139640325) is bis[2-(trifluoromethyl)cyclobutyl] 2-methylidenebutanedioate.
What is the SMILES notation for bis[2-(trifluoromethyl)cyclobutyl] 2-methylidenebutanedioate?
The canonical SMILES for bis[2-(trifluoromethyl)cyclobutyl] 2-methylidenebutanedioate is C=C(CC(=O)OC1CCC1C(F)(F)F)C(=O)OC1CCC1C(F)(F)F.
What is the InChIKey of bis[2-(trifluoromethyl)cyclobutyl] 2-methylidenebutanedioate?
The InChIKey is ZRZZQDRCMMXARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F6O4/c1-7(13(23)25-11-5-3-9(11)15(19,20)21)6-12(22)24-10-4-2-8(10)14(16,17)18/h8-11H,1-6H2.
What are the key properties of bis[2-(trifluoromethyl)cyclobutyl] 2-methylidenebutanedioate?
bis[2-(trifluoromethyl)cyclobutyl] 2-methylidenebutanedioate has a molecular weight of 374.28 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(trifluoromethyl)cyclobutyl] 2-methylidenebutanedioate is sourced from PubChem (CID 139640325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).