[1-[1,1,3,3,3-pentafluoro-2-methyl-2-(1-methylcyclopentyl)oxypropyl]cyclohexyl] prop-2-enoate

C19H27F5O3 — CID 58995521

IUPAC[1-[1,1,3,3,3-pentafluoro-2-methyl-2-(1-methylcyclopentyl)oxypropyl]cyclohexyl] prop-2-enoate
SMILESC=CC(=O)OC1(C(F)(F)C(C)(OC2(C)CCCC2)C(F)(F)F)CCCCC1
InChIInChI=1S/C19H27F5O3/c1-4-14(25)26-17(12-6-5-7-13-17)18(20,21)16(3,19(22,23)24)27-15(2)10-8-9-11-15/h4H,1,5-13H2,2-3H3
InChIKeyRGADOANMRYDTCI-UHFFFAOYSA-N
MW398.41 g/mol
LogP5.72
Rot. Bonds6

About [1-[1,1,3,3,3-pentafluoro-2-methyl-2-(1-methylcyclopentyl)oxypropyl]cyclohexyl] prop-2-enoate

[1-[1,1,3,3,3-pentafluoro-2-methyl-2-(1-methylcyclopentyl)oxypropyl]cyclohexyl] prop-2-enoate (PubChem CID 58995521) has the molecular formula C19H27F5O3 and a molecular weight of 398.41 g/mol. Its IUPAC name is [1-[1,1,3,3,3-pentafluoro-2-methyl-2-(1-methylcyclopentyl)oxypropyl]cyclohexyl] prop-2-enoate.

Molecular Properties

Compound Name[1-[1,1,3,3,3-pentafluoro-2-methyl-2-(1-methylcyclopentyl)oxypropyl]cyclohexyl] prop-2-enoate
PubChem CID58995521
Molecular FormulaC19H27F5O3
Molecular Weight398.41 g/mol
Exact Mass398.19
IUPAC Name[1-[1,1,3,3,3-pentafluoro-2-methyl-2-(1-methylcyclopentyl)oxypropyl]cyclohexyl] prop-2-enoate
SMILESC=CC(=O)OC1(C(F)(F)C(C)(OC2(C)CCCC2)C(F)(F)F)CCCCC1
InChIInChI=1S/C19H27F5O3/c1-4-14(25)26-17(12-6-5-7-13-17)18(20,21)16(3,19(22,23)24)27-15(2)10-8-9-11-15/h4H,1,5-13H2,2-3H3
InChIKeyRGADOANMRYDTCI-UHFFFAOYSA-N
XLogP5.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.41
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [1-[1,1,3,3,3-pentafluoro-2-methyl-2-(1-methylcyclopentyl)oxypropyl]cyclohexyl] prop-2-enoate?
The IUPAC name of [1-[1,1,3,3,3-pentafluoro-2-methyl-2-(1-methylcyclopentyl)oxypropyl]cyclohexyl] prop-2-enoate (CID 58995521) is [1-[1,1,3,3,3-pentafluoro-2-methyl-2-(1-methylcyclopentyl)oxypropyl]cyclohexyl] prop-2-enoate.
What is the SMILES notation for [1-[1,1,3,3,3-pentafluoro-2-methyl-2-(1-methylcyclopentyl)oxypropyl]cyclohexyl] prop-2-enoate?
The canonical SMILES for [1-[1,1,3,3,3-pentafluoro-2-methyl-2-(1-methylcyclopentyl)oxypropyl]cyclohexyl] prop-2-enoate is C=CC(=O)OC1(C(F)(F)C(C)(OC2(C)CCCC2)C(F)(F)F)CCCCC1.
What is the InChIKey of [1-[1,1,3,3,3-pentafluoro-2-methyl-2-(1-methylcyclopentyl)oxypropyl]cyclohexyl] prop-2-enoate?
The InChIKey is RGADOANMRYDTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F5O3/c1-4-14(25)26-17(12-6-5-7-13-17)18(20,21)16(3,19(22,23)24)27-15(2)10-8-9-11-15/h4H,1,5-13H2,2-3H3.
What are the key properties of [1-[1,1,3,3,3-pentafluoro-2-methyl-2-(1-methylcyclopentyl)oxypropyl]cyclohexyl] prop-2-enoate?
[1-[1,1,3,3,3-pentafluoro-2-methyl-2-(1-methylcyclopentyl)oxypropyl]cyclohexyl] prop-2-enoate has a molecular weight of 398.41 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1,1,3,3,3-pentafluoro-2-methyl-2-(1-methylcyclopentyl)oxypropyl]cyclohexyl] prop-2-enoate is sourced from PubChem (CID 58995521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).