2-[4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]ethyl 2,2,3,3,3-pentafluoropropanoate

C20H31F5O4 — CID 20614982

IUPAC2-[4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]ethyl 2,2,3,3,3-pentafluoropropanoate
SMILESCCCC1COC(CCC2CCC(CCOC(=O)C(F)(F)C(F)(F)F)CC2)OC1
InChIInChI=1S/C20H31F5O4/c1-2-3-16-12-28-17(29-13-16)9-8-14-4-6-15(7-5-14)10-11-27-18(26)19(21,22)20(23,24)25/h14-17H,2-13H2,1H3
InChIKeyPYLVLEOFDKLFHR-UHFFFAOYSA-N
MW430.45 g/mol
LogP5.49
Rot. Bonds9

About 2-[4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]ethyl 2,2,3,3,3-pentafluoropropanoate

2-[4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]ethyl 2,2,3,3,3-pentafluoropropanoate (PubChem CID 20614982) has the molecular formula C20H31F5O4 and a molecular weight of 430.45 g/mol. Its IUPAC name is 2-[4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]ethyl 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name2-[4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]ethyl 2,2,3,3,3-pentafluoropropanoate
PubChem CID20614982
Molecular FormulaC20H31F5O4
Molecular Weight430.45 g/mol
Exact Mass430.21
IUPAC Name2-[4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]ethyl 2,2,3,3,3-pentafluoropropanoate
SMILESCCCC1COC(CCC2CCC(CCOC(=O)C(F)(F)C(F)(F)F)CC2)OC1
InChIInChI=1S/C20H31F5O4/c1-2-3-16-12-28-17(29-13-16)9-8-14-4-6-15(7-5-14)10-11-27-18(26)19(21,22)20(23,24)25/h14-17H,2-13H2,1H3
InChIKeyPYLVLEOFDKLFHR-UHFFFAOYSA-N
XLogP5.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.45
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]ethyl 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of 2-[4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]ethyl 2,2,3,3,3-pentafluoropropanoate (CID 20614982) is 2-[4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]ethyl 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for 2-[4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]ethyl 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for 2-[4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]ethyl 2,2,3,3,3-pentafluoropropanoate is CCCC1COC(CCC2CCC(CCOC(=O)C(F)(F)C(F)(F)F)CC2)OC1.
What is the InChIKey of 2-[4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]ethyl 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is PYLVLEOFDKLFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F5O4/c1-2-3-16-12-28-17(29-13-16)9-8-14-4-6-15(7-5-14)10-11-27-18(26)19(21,22)20(23,24)25/h14-17H,2-13H2,1H3.
What are the key properties of 2-[4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]ethyl 2,2,3,3,3-pentafluoropropanoate?
2-[4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]ethyl 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 430.45 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]ethyl 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 20614982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).