[2-[3-ethoxycarbonyloxy-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate

C19H23F9O6 — CID 58388563

IUPAC[2-[3-ethoxycarbonyloxy-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(C1CC(OC(=O)OCC)CC(C(C)(C)O)C1)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H23F9O6/c1-5-32-14(30)33-12-7-10(15(3,4)31)6-11(8-12)16(18(23,24)25,19(26,27)28)34-13(29)9(2)17(20,21)22/h10-12,31H,2,5-8H2,1,3-4H3
InChIKeyVZYGEPYGWOLUJD-UHFFFAOYSA-N
MW518.37 g/mol
LogP5.24
Rot. Bonds6

About [2-[3-ethoxycarbonyloxy-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate

[2-[3-ethoxycarbonyloxy-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 58388563) has the molecular formula C19H23F9O6 and a molecular weight of 518.37 g/mol. Its IUPAC name is [2-[3-ethoxycarbonyloxy-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[3-ethoxycarbonyloxy-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID58388563
Molecular FormulaC19H23F9O6
Molecular Weight518.37 g/mol
Exact Mass518.14
IUPAC Name[2-[3-ethoxycarbonyloxy-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(C1CC(OC(=O)OCC)CC(C(C)(C)O)C1)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H23F9O6/c1-5-32-14(30)33-12-7-10(15(3,4)31)6-11(8-12)16(18(23,24)25,19(26,27)28)34-13(29)9(2)17(20,21)22/h10-12,31H,2,5-8H2,1,3-4H3
InChIKeyVZYGEPYGWOLUJD-UHFFFAOYSA-N
XLogP5.24
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.37
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-ethoxycarbonyloxy-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [2-[3-ethoxycarbonyloxy-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate (CID 58388563) is [2-[3-ethoxycarbonyloxy-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [2-[3-ethoxycarbonyloxy-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [2-[3-ethoxycarbonyloxy-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC(C1CC(OC(=O)OCC)CC(C(C)(C)O)C1)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-[3-ethoxycarbonyloxy-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is VZYGEPYGWOLUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F9O6/c1-5-32-14(30)33-12-7-10(15(3,4)31)6-11(8-12)16(18(23,24)25,19(26,27)28)34-13(29)9(2)17(20,21)22/h10-12,31H,2,5-8H2,1,3-4H3.
What are the key properties of [2-[3-ethoxycarbonyloxy-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
[2-[3-ethoxycarbonyloxy-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 518.37 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-ethoxycarbonyloxy-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 58388563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).