[2-[4-[2-(2-ethenoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate

C18H20F12O5 — CID 89363107

IUPAC[2-[4-[2-(2-ethenoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate
SMILESC=COCCOC(C1CCC(C(OC(=O)OC)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H20F12O5/c1-3-33-8-9-34-13(15(19,20)21,16(22,23)24)10-4-6-11(7-5-10)14(17(25,26)27,18(28,29)30)35-12(31)32-2/h3,10-11H,1,4-9H2,2H3
InChIKeyMRYDEOVIKKYHAP-UHFFFAOYSA-N
MW544.33 g/mol
LogP6.48
Rot. Bonds8

About [2-[4-[2-(2-ethenoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate

[2-[4-[2-(2-ethenoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate (PubChem CID 89363107) has the molecular formula C18H20F12O5 and a molecular weight of 544.33 g/mol. Its IUPAC name is [2-[4-[2-(2-ethenoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate.

Molecular Properties

Compound Name[2-[4-[2-(2-ethenoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate
PubChem CID89363107
Molecular FormulaC18H20F12O5
Molecular Weight544.33 g/mol
Exact Mass544.11
IUPAC Name[2-[4-[2-(2-ethenoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate
SMILESC=COCCOC(C1CCC(C(OC(=O)OC)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H20F12O5/c1-3-33-8-9-34-13(15(19,20)21,16(22,23)24)10-4-6-11(7-5-10)14(17(25,26)27,18(28,29)30)35-12(31)32-2/h3,10-11H,1,4-9H2,2H3
InChIKeyMRYDEOVIKKYHAP-UHFFFAOYSA-N
XLogP6.48
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.33
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(2-ethenoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate?
The IUPAC name of [2-[4-[2-(2-ethenoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate (CID 89363107) is [2-[4-[2-(2-ethenoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate.
What is the SMILES notation for [2-[4-[2-(2-ethenoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate?
The canonical SMILES for [2-[4-[2-(2-ethenoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate is C=COCCOC(C1CCC(C(OC(=O)OC)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-[4-[2-(2-ethenoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate?
The InChIKey is MRYDEOVIKKYHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F12O5/c1-3-33-8-9-34-13(15(19,20)21,16(22,23)24)10-4-6-11(7-5-10)14(17(25,26)27,18(28,29)30)35-12(31)32-2/h3,10-11H,1,4-9H2,2H3.
What are the key properties of [2-[4-[2-(2-ethenoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate?
[2-[4-[2-(2-ethenoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate has a molecular weight of 544.33 g/mol, XLogP of 6.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-(2-ethenoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate is sourced from PubChem (CID 89363107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).