[5-(4-propylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl] 2,2,3,3,3-pentafluoropropanoate

C16H21F5O4 — CID 20615306

IUPAC[5-(4-propylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl] 2,2,3,3,3-pentafluoropropanoate
SMILESCCCC1=CCC(C2COC(OC(=O)C(F)(F)C(F)(F)F)OC2)CC1
InChIInChI=1S/C16H21F5O4/c1-2-3-10-4-6-11(7-5-10)12-8-23-14(24-9-12)25-13(22)15(17,18)16(19,20)21/h4,11-12,14H,2-3,5-9H2,1H3
InChIKeyAMBVXLUTSRMRRS-UHFFFAOYSA-N
MW372.33 g/mol
LogP4.20
Rot. Bonds5

About [5-(4-propylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl] 2,2,3,3,3-pentafluoropropanoate

[5-(4-propylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl] 2,2,3,3,3-pentafluoropropanoate (PubChem CID 20615306) has the molecular formula C16H21F5O4 and a molecular weight of 372.33 g/mol. Its IUPAC name is [5-(4-propylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl] 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name[5-(4-propylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl] 2,2,3,3,3-pentafluoropropanoate
PubChem CID20615306
Molecular FormulaC16H21F5O4
Molecular Weight372.33 g/mol
Exact Mass372.14
IUPAC Name[5-(4-propylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl] 2,2,3,3,3-pentafluoropropanoate
SMILESCCCC1=CCC(C2COC(OC(=O)C(F)(F)C(F)(F)F)OC2)CC1
InChIInChI=1S/C16H21F5O4/c1-2-3-10-4-6-11(7-5-10)12-8-23-14(24-9-12)25-13(22)15(17,18)16(19,20)21/h4,11-12,14H,2-3,5-9H2,1H3
InChIKeyAMBVXLUTSRMRRS-UHFFFAOYSA-N
XLogP4.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(4-propylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl] 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of [5-(4-propylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl] 2,2,3,3,3-pentafluoropropanoate (CID 20615306) is [5-(4-propylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl] 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for [5-(4-propylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl] 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for [5-(4-propylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl] 2,2,3,3,3-pentafluoropropanoate is CCCC1=CCC(C2COC(OC(=O)C(F)(F)C(F)(F)F)OC2)CC1.
What is the InChIKey of [5-(4-propylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl] 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is AMBVXLUTSRMRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F5O4/c1-2-3-10-4-6-11(7-5-10)12-8-23-14(24-9-12)25-13(22)15(17,18)16(19,20)21/h4,11-12,14H,2-3,5-9H2,1H3.
What are the key properties of [5-(4-propylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl] 2,2,3,3,3-pentafluoropropanoate?
[5-(4-propylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl] 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 372.33 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-propylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl] 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 20615306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).