2-(2,2-dimethylpropanoyloxy)ethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate

C14H13F11O4 — CID 90159965

IUPAC2-(2,2-dimethylpropanoyloxy)ethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate
SMILESCC(C)(C)C(=O)OCCOC(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C14H13F11O4/c1-8(2,3)6(26)28-4-5-29-7(27)9(15)10(16,17)12(20,21)14(24,25)13(22,23)11(9,18)19/h4-5H2,1-3H3
InChIKeyHBEQBGJEKBHCSA-UHFFFAOYSA-N
MW454.23 g/mol
LogP4.02
Rot. Bonds4

About 2-(2,2-dimethylpropanoyloxy)ethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate

2-(2,2-dimethylpropanoyloxy)ethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate (PubChem CID 90159965) has the molecular formula C14H13F11O4 and a molecular weight of 454.23 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoyloxy)ethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoyloxy)ethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate
PubChem CID90159965
Molecular FormulaC14H13F11O4
Molecular Weight454.23 g/mol
Exact Mass454.06
IUPAC Name2-(2,2-dimethylpropanoyloxy)ethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate
SMILESCC(C)(C)C(=O)OCCOC(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C14H13F11O4/c1-8(2,3)6(26)28-4-5-29-7(27)9(15)10(16,17)12(20,21)14(24,25)13(22,23)11(9,18)19/h4-5H2,1-3H3
InChIKeyHBEQBGJEKBHCSA-UHFFFAOYSA-N
XLogP4.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.23
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate
CID 90159990
2-ethenoxyethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate
CID 141293561
2-(2,2-dimethylbutanoyloxy)ethyl 1,2,2,3,3,4,4,5,6,6-decafluorocyclohexane-1-carboxylate
CID 89280307
2-aminooxyethyl 2,2-dimethylpropanoate
CID 130209024
3,3,3-trichloropropyl 2,2-dimethylpropanoate
CID 173447472
3,3-difluorobutyl 2,2-dimethylpropanoate
CID 58568306
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2,2-dimethylpropanoate
CID 154107632
2-(2,2-dimethylpropanoyloxy)ethyl 4-oxopentanoate
CID 122591225
2-prop-2-enoxyethyl 2,2-dimethylpropanoate
CID 89277080
2-(2,2-dimethylpropanoyloxy)ethyl 4,4-dimethylpentanoate
CID 177089265
2-(2-butoxyethoxy)ethyl 2,2-dimethylpropanoate
CID 88970613
(3-chloro-3-oxopropyl) 2,2-dimethylpropanoate
CID 135073492

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoyloxy)ethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate?
The IUPAC name of 2-(2,2-dimethylpropanoyloxy)ethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate (CID 90159965) is 2-(2,2-dimethylpropanoyloxy)ethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate.
What is the SMILES notation for 2-(2,2-dimethylpropanoyloxy)ethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate?
The canonical SMILES for 2-(2,2-dimethylpropanoyloxy)ethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate is CC(C)(C)C(=O)OCCOC(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 2-(2,2-dimethylpropanoyloxy)ethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate?
The InChIKey is HBEQBGJEKBHCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F11O4/c1-8(2,3)6(26)28-4-5-29-7(27)9(15)10(16,17)12(20,21)14(24,25)13(22,23)11(9,18)19/h4-5H2,1-3H3.
What are the key properties of 2-(2,2-dimethylpropanoyloxy)ethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate?
2-(2,2-dimethylpropanoyloxy)ethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate has a molecular weight of 454.23 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoyloxy)ethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate is sourced from PubChem (CID 90159965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).