[2-[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]cyclohexyl]oxy-2-oxoethyl] 2-methylprop-2-enoate

C18H21F7O7 — CID 121323926

IUPAC[2-[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]cyclohexyl]oxy-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC1CCC(OCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C18H21F7O7/c1-10(2)15(28)30-8-14(27)32-12-5-3-11(4-6-12)29-7-13(26)31-9-16(19,20)17(21,22)18(23,24)25/h11-12H,1,3-9H2,2H3
InChIKeyHEVSFSOSUWHIHN-UHFFFAOYSA-N
MW482.35 g/mol
LogP3.35
Rot. Bonds10

About [2-[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]cyclohexyl]oxy-2-oxoethyl] 2-methylprop-2-enoate

[2-[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]cyclohexyl]oxy-2-oxoethyl] 2-methylprop-2-enoate (PubChem CID 121323926) has the molecular formula C18H21F7O7 and a molecular weight of 482.35 g/mol. Its IUPAC name is [2-[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]cyclohexyl]oxy-2-oxoethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]cyclohexyl]oxy-2-oxoethyl] 2-methylprop-2-enoate
PubChem CID121323926
Molecular FormulaC18H21F7O7
Molecular Weight482.35 g/mol
Exact Mass482.12
IUPAC Name[2-[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]cyclohexyl]oxy-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC1CCC(OCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C18H21F7O7/c1-10(2)15(28)30-8-14(27)32-12-5-3-11(4-6-12)29-7-13(26)31-9-16(19,20)17(21,22)18(23,24)25/h11-12H,1,3-9H2,2H3
InChIKeyHEVSFSOSUWHIHN-UHFFFAOYSA-N
XLogP3.35
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.35
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]cyclohexyl]oxy-2-oxoethyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]cyclohexyl]oxy-2-oxoethyl] 2-methylprop-2-enoate (CID 121323926) is [2-[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]cyclohexyl]oxy-2-oxoethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]cyclohexyl]oxy-2-oxoethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]cyclohexyl]oxy-2-oxoethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)OC1CCC(OCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of [2-[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]cyclohexyl]oxy-2-oxoethyl] 2-methylprop-2-enoate?
The InChIKey is HEVSFSOSUWHIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F7O7/c1-10(2)15(28)30-8-14(27)32-12-5-3-11(4-6-12)29-7-13(26)31-9-16(19,20)17(21,22)18(23,24)25/h11-12H,1,3-9H2,2H3.
What are the key properties of [2-[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]cyclohexyl]oxy-2-oxoethyl] 2-methylprop-2-enoate?
[2-[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]cyclohexyl]oxy-2-oxoethyl] 2-methylprop-2-enoate has a molecular weight of 482.35 g/mol, XLogP of 3.35, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]cyclohexyl]oxy-2-oxoethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 121323926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).