2-[3-ethenyl-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C14H20F6O2 — CID 58388544

IUPAC2-[3-ethenyl-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESC=CC1CC(C(C)(C)O)CC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C14H20F6O2/c1-4-8-5-9(11(2,3)21)7-10(6-8)12(22,13(15,16)17)14(18,19)20/h4,8-10,21-22H,1,5-7H2,2-3H3
InChIKeyQGKVFGRMXNLIEL-UHFFFAOYSA-N
MW334.30 g/mol
LogP3.83
Rot. Bonds3

About 2-[3-ethenyl-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[3-ethenyl-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 58388544) has the molecular formula C14H20F6O2 and a molecular weight of 334.30 g/mol. Its IUPAC name is 2-[3-ethenyl-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[3-ethenyl-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID58388544
Molecular FormulaC14H20F6O2
Molecular Weight334.30 g/mol
Exact Mass334.14
IUPAC Name2-[3-ethenyl-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESC=CC1CC(C(C)(C)O)CC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C14H20F6O2/c1-4-8-5-9(11(2,3)21)7-10(6-8)12(22,13(15,16)17)14(18,19)20/h4,8-10,21-22H,1,5-7H2,2-3H3
InChIKeyQGKVFGRMXNLIEL-UHFFFAOYSA-N
XLogP3.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethenyl-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[3-ethenyl-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 58388544) is 2-[3-ethenyl-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[3-ethenyl-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[3-ethenyl-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is C=CC1CC(C(C)(C)O)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of 2-[3-ethenyl-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is QGKVFGRMXNLIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F6O2/c1-4-8-5-9(11(2,3)21)7-10(6-8)12(22,13(15,16)17)14(18,19)20/h4,8-10,21-22H,1,5-7H2,2-3H3.
What are the key properties of 2-[3-ethenyl-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[3-ethenyl-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 334.30 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethenyl-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 58388544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).