2-(2,2-dimethylbutanoyloxy)ethyl 1,2,2,3,3,4,4,5,6,6-decafluorocyclohexane-1-carboxylate

C15H16F10O4 — CID 89280307

IUPAC2-(2,2-dimethylbutanoyloxy)ethyl 1,2,2,3,3,4,4,5,6,6-decafluorocyclohexane-1-carboxylate
SMILESCCC(C)(C)C(=O)OCCOC(=O)C1(F)C(F)(F)C(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C15H16F10O4/c1-4-10(2,3)8(26)28-5-6-29-9(27)11(17)12(18,19)7(16)13(20,21)15(24,25)14(11,22)23/h7H,4-6H2,1-3H3
InChIKeyIIYFVGDUULOEFS-UHFFFAOYSA-N
MW450.27 g/mol
LogP4.11
Rot. Bonds6

About 2-(2,2-dimethylbutanoyloxy)ethyl 1,2,2,3,3,4,4,5,6,6-decafluorocyclohexane-1-carboxylate

2-(2,2-dimethylbutanoyloxy)ethyl 1,2,2,3,3,4,4,5,6,6-decafluorocyclohexane-1-carboxylate (PubChem CID 89280307) has the molecular formula C15H16F10O4 and a molecular weight of 450.27 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)ethyl 1,2,2,3,3,4,4,5,6,6-decafluorocyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoyloxy)ethyl 1,2,2,3,3,4,4,5,6,6-decafluorocyclohexane-1-carboxylate
PubChem CID89280307
Molecular FormulaC15H16F10O4
Molecular Weight450.27 g/mol
Exact Mass450.09
IUPAC Name2-(2,2-dimethylbutanoyloxy)ethyl 1,2,2,3,3,4,4,5,6,6-decafluorocyclohexane-1-carboxylate
SMILESCCC(C)(C)C(=O)OCCOC(=O)C1(F)C(F)(F)C(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C15H16F10O4/c1-4-10(2,3)8(26)28-5-6-29-9(27)11(17)12(18,19)7(16)13(20,21)15(24,25)14(11,22)23/h7H,4-6H2,1-3H3
InChIKeyIIYFVGDUULOEFS-UHFFFAOYSA-N
XLogP4.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.27
LogP ≤ 54.11
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'}

Analyze 2-(2,2-dimethylbutanoyloxy)ethyl 1,2,2,3,3,4,4,5,6,6-decafluorocyclohexane-1-carboxylate with MolForge

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Related Compounds

2-(2,2-dimethylpropanoyloxy)ethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate
CID 90159965
3,3-dimethylbutyl 2,2-dimethylbutanoate
CID 59126222
2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl 2,2-dimethylbutanoate
CID 87414406
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
ethyl 2,2-dimethylbutanoate
CID 20744002
pentyl 2,2-dimethylbutanoate
CID 59940538
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
2-ethenoxyethyl 2,2-dimethylbutanoate
CID 21026949
2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2-dimethylbutanoate
CID 89127071
2-(2-oxopropoxymethoxy)ethyl 2,2-dimethylbutanoate
CID 59017070
fluoroethane;fluoromethyl 2,2-dimethylbutanoate
CID 91194207
2-ethylsulfonylethyl 2,2-dimethylbutanoate
CID 118346141

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl 1,2,2,3,3,4,4,5,6,6-decafluorocyclohexane-1-carboxylate?
The IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl 1,2,2,3,3,4,4,5,6,6-decafluorocyclohexane-1-carboxylate (CID 89280307) is 2-(2,2-dimethylbutanoyloxy)ethyl 1,2,2,3,3,4,4,5,6,6-decafluorocyclohexane-1-carboxylate.
What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)ethyl 1,2,2,3,3,4,4,5,6,6-decafluorocyclohexane-1-carboxylate?
The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)ethyl 1,2,2,3,3,4,4,5,6,6-decafluorocyclohexane-1-carboxylate is CCC(C)(C)C(=O)OCCOC(=O)C1(F)C(F)(F)C(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)ethyl 1,2,2,3,3,4,4,5,6,6-decafluorocyclohexane-1-carboxylate?
The InChIKey is IIYFVGDUULOEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F10O4/c1-4-10(2,3)8(26)28-5-6-29-9(27)11(17)12(18,19)7(16)13(20,21)15(24,25)14(11,22)23/h7H,4-6H2,1-3H3.
What are the key properties of 2-(2,2-dimethylbutanoyloxy)ethyl 1,2,2,3,3,4,4,5,6,6-decafluorocyclohexane-1-carboxylate?
2-(2,2-dimethylbutanoyloxy)ethyl 1,2,2,3,3,4,4,5,6,6-decafluorocyclohexane-1-carboxylate has a molecular weight of 450.27 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoyloxy)ethyl 1,2,2,3,3,4,4,5,6,6-decafluorocyclohexane-1-carboxylate is sourced from PubChem (CID 89280307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).