2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-5-pentoxy-1,3-dioxane

C18H25F5O4 — CID 56613362

IUPAC2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-5-pentoxy-1,3-dioxane
SMILESCCCCCOC1COC(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)OC1
InChIInChI=1S/C18H25F5O4/c1-2-3-4-9-24-15-10-25-16(26-11-15)13-5-7-14(8-6-13)27-18(22,23)17(20,21)12-19/h5-7,14-16H,2-4,8-12H2,1H3
InChIKeyPXOZYDPJOASUBL-UHFFFAOYSA-N
MW400.38 g/mol
LogP4.40
Rot. Bonds10

About 2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-5-pentoxy-1,3-dioxane

2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-5-pentoxy-1,3-dioxane (PubChem CID 56613362) has the molecular formula C18H25F5O4 and a molecular weight of 400.38 g/mol. Its IUPAC name is 2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-5-pentoxy-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-5-pentoxy-1,3-dioxane
PubChem CID56613362
Molecular FormulaC18H25F5O4
Molecular Weight400.38 g/mol
Exact Mass400.17
IUPAC Name2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-5-pentoxy-1,3-dioxane
SMILESCCCCCOC1COC(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)OC1
InChIInChI=1S/C18H25F5O4/c1-2-3-4-9-24-15-10-25-16(26-11-15)13-5-7-14(8-6-13)27-18(22,23)17(20,21)12-19/h5-7,14-16H,2-4,8-12H2,1H3
InChIKeyPXOZYDPJOASUBL-UHFFFAOYSA-N
XLogP4.40
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-5-pentoxy-1,3-dioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-5-pentoxy-1,3-dioxane?
The IUPAC name of 2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-5-pentoxy-1,3-dioxane (CID 56613362) is 2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-5-pentoxy-1,3-dioxane.
What is the SMILES notation for 2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-5-pentoxy-1,3-dioxane?
The canonical SMILES for 2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-5-pentoxy-1,3-dioxane is CCCCCOC1COC(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)OC1.
What is the InChIKey of 2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-5-pentoxy-1,3-dioxane?
The InChIKey is PXOZYDPJOASUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F5O4/c1-2-3-4-9-24-15-10-25-16(26-11-15)13-5-7-14(8-6-13)27-18(22,23)17(20,21)12-19/h5-7,14-16H,2-4,8-12H2,1H3.
What are the key properties of 2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-5-pentoxy-1,3-dioxane?
2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-5-pentoxy-1,3-dioxane has a molecular weight of 400.38 g/mol, XLogP of 4.40, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-5-pentoxy-1,3-dioxane is sourced from PubChem (CID 56613362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).