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

C16H16F12O4 — CID 89383404

IUPAC[2-[4-(2-ethenoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate
SMILESC=COC(C1CCC(C(OC(=O)OC)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H16F12O4/c1-3-31-11(13(17,18)19,14(20,21)22)8-4-6-9(7-5-8)12(15(23,24)25,16(26,27)28)32-10(29)30-2/h3,8-9H,1,4-7H2,2H3
InChIKeyHOZNZHUFMJMKAT-UHFFFAOYSA-N
MW500.28 g/mol
LogP6.46
Rot. Bonds5

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

[2-[4-(2-ethenoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate (PubChem CID 89383404) has the molecular formula C16H16F12O4 and a molecular weight of 500.28 g/mol. Its IUPAC name is [2-[4-(2-ethenoxy-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-ethenoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate
PubChem CID89383404
Molecular FormulaC16H16F12O4
Molecular Weight500.28 g/mol
Exact Mass500.09
IUPAC Name[2-[4-(2-ethenoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate
SMILESC=COC(C1CCC(C(OC(=O)OC)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H16F12O4/c1-3-31-11(13(17,18)19,14(20,21)22)8-4-6-9(7-5-8)12(15(23,24)25,16(26,27)28)32-10(29)30-2/h3,8-9H,1,4-7H2,2H3
InChIKeyHOZNZHUFMJMKAT-UHFFFAOYSA-N
XLogP6.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.28
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-ethenoxy-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-ethenoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate (CID 89383404) is [2-[4-(2-ethenoxy-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-ethenoxy-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-ethenoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate is C=COC(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-ethenoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate?
The InChIKey is HOZNZHUFMJMKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F12O4/c1-3-31-11(13(17,18)19,14(20,21)22)8-4-6-9(7-5-8)12(15(23,24)25,16(26,27)28)32-10(29)30-2/h3,8-9H,1,4-7H2,2H3.
What are the key properties of [2-[4-(2-ethenoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate?
[2-[4-(2-ethenoxy-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 500.28 g/mol, XLogP of 6.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-ethenoxy-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 89383404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).