[4-[5-[(1E)-hexa-1,5-dienyl]-1,3-dioxan-2-yl]cyclohexyl] 2,2,3,3,3-pentafluoropropanoate

C19H25F5O4 — CID 20615231

IUPAC[4-[5-[(1E)-hexa-1,5-dienyl]-1,3-dioxan-2-yl]cyclohexyl] 2,2,3,3,3-pentafluoropropanoate
SMILESC=CCC/C=C/C1COC(C2CCC(OC(=O)C(F)(F)C(F)(F)F)CC2)OC1
InChIInChI=1S/C19H25F5O4/c1-2-3-4-5-6-13-11-26-16(27-12-13)14-7-9-15(10-8-14)28-17(25)18(20,21)19(22,23)24/h2,5-6,13-16H,1,3-4,7-12H2/b6-5+
InChIKeyDLOQWGXDMZZXPY-AATRIKPKSA-N
MW412.40 g/mol
LogP4.80
Rot. Bonds7

About [4-[5-[(1E)-hexa-1,5-dienyl]-1,3-dioxan-2-yl]cyclohexyl] 2,2,3,3,3-pentafluoropropanoate

[4-[5-[(1E)-hexa-1,5-dienyl]-1,3-dioxan-2-yl]cyclohexyl] 2,2,3,3,3-pentafluoropropanoate (PubChem CID 20615231) has the molecular formula C19H25F5O4 and a molecular weight of 412.40 g/mol. Its IUPAC name is [4-[5-[(1E)-hexa-1,5-dienyl]-1,3-dioxan-2-yl]cyclohexyl] 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name[4-[5-[(1E)-hexa-1,5-dienyl]-1,3-dioxan-2-yl]cyclohexyl] 2,2,3,3,3-pentafluoropropanoate
PubChem CID20615231
Molecular FormulaC19H25F5O4
Molecular Weight412.40 g/mol
Exact Mass412.17
IUPAC Name[4-[5-[(1E)-hexa-1,5-dienyl]-1,3-dioxan-2-yl]cyclohexyl] 2,2,3,3,3-pentafluoropropanoate
SMILESC=CCC/C=C/C1COC(C2CCC(OC(=O)C(F)(F)C(F)(F)F)CC2)OC1
InChIInChI=1S/C19H25F5O4/c1-2-3-4-5-6-13-11-26-16(27-12-13)14-7-9-15(10-8-14)28-17(25)18(20,21)19(22,23)24/h2,5-6,13-16H,1,3-4,7-12H2/b6-5+
InChIKeyDLOQWGXDMZZXPY-AATRIKPKSA-N
XLogP4.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [4-[5-[(1E)-hexa-1,5-dienyl]-1,3-dioxan-2-yl]cyclohexyl] 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of [4-[5-[(1E)-hexa-1,5-dienyl]-1,3-dioxan-2-yl]cyclohexyl] 2,2,3,3,3-pentafluoropropanoate (CID 20615231) is [4-[5-[(1E)-hexa-1,5-dienyl]-1,3-dioxan-2-yl]cyclohexyl] 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for [4-[5-[(1E)-hexa-1,5-dienyl]-1,3-dioxan-2-yl]cyclohexyl] 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for [4-[5-[(1E)-hexa-1,5-dienyl]-1,3-dioxan-2-yl]cyclohexyl] 2,2,3,3,3-pentafluoropropanoate is C=CCC/C=C/C1COC(C2CCC(OC(=O)C(F)(F)C(F)(F)F)CC2)OC1.
What is the InChIKey of [4-[5-[(1E)-hexa-1,5-dienyl]-1,3-dioxan-2-yl]cyclohexyl] 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is DLOQWGXDMZZXPY-AATRIKPKSA-N. The full InChI is InChI=1S/C19H25F5O4/c1-2-3-4-5-6-13-11-26-16(27-12-13)14-7-9-15(10-8-14)28-17(25)18(20,21)19(22,23)24/h2,5-6,13-16H,1,3-4,7-12H2/b6-5+.
What are the key properties of [4-[5-[(1E)-hexa-1,5-dienyl]-1,3-dioxan-2-yl]cyclohexyl] 2,2,3,3,3-pentafluoropropanoate?
[4-[5-[(1E)-hexa-1,5-dienyl]-1,3-dioxan-2-yl]cyclohexyl] 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 412.40 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(1E)-hexa-1,5-dienyl]-1,3-dioxan-2-yl]cyclohexyl] 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 20615231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).