2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]butyl]-1,3-dioxane

C27H44F2O2 — CID 20599679

IUPAC2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]butyl]-1,3-dioxane
SMILESC/C=C/C1CCC(CCCCC2COC(C3CCC(CCC=C(F)F)CC3)OC2)CC1
InChIInChI=1S/C27H44F2O2/c1-2-6-21-11-13-22(14-12-21)7-3-4-8-24-19-30-27(31-20-24)25-17-15-23(16-18-25)9-5-10-26(28)29/h2,6,10,21-25,27H,3-5,7-9,11-20H2,1H3/b6-2+
InChIKeyRMSNVAVAEPXPLQ-QHHAFSJGSA-N
MW438.64 g/mol
LogP8.29
Rot. Bonds10

About 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]butyl]-1,3-dioxane

2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]butyl]-1,3-dioxane (PubChem CID 20599679) has the molecular formula C27H44F2O2 and a molecular weight of 438.64 g/mol. Its IUPAC name is 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]butyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]butyl]-1,3-dioxane
PubChem CID20599679
Molecular FormulaC27H44F2O2
Molecular Weight438.64 g/mol
Exact Mass438.33
IUPAC Name2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]butyl]-1,3-dioxane
SMILESC/C=C/C1CCC(CCCCC2COC(C3CCC(CCC=C(F)F)CC3)OC2)CC1
InChIInChI=1S/C27H44F2O2/c1-2-6-21-11-13-22(14-12-21)7-3-4-8-24-19-30-27(31-20-24)25-17-15-23(16-18-25)9-5-10-26(28)29/h2,6,10,21-25,27H,3-5,7-9,11-20H2,1H3/b6-2+
InChIKeyRMSNVAVAEPXPLQ-QHHAFSJGSA-N
XLogP8.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.64
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]butyl]-1,3-dioxane?
The IUPAC name of 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]butyl]-1,3-dioxane (CID 20599679) is 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]butyl]-1,3-dioxane.
What is the SMILES notation for 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]butyl]-1,3-dioxane?
The canonical SMILES for 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]butyl]-1,3-dioxane is C/C=C/C1CCC(CCCCC2COC(C3CCC(CCC=C(F)F)CC3)OC2)CC1.
What is the InChIKey of 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]butyl]-1,3-dioxane?
The InChIKey is RMSNVAVAEPXPLQ-QHHAFSJGSA-N. The full InChI is InChI=1S/C27H44F2O2/c1-2-6-21-11-13-22(14-12-21)7-3-4-8-24-19-30-27(31-20-24)25-17-15-23(16-18-25)9-5-10-26(28)29/h2,6,10,21-25,27H,3-5,7-9,11-20H2,1H3/b6-2+.
What are the key properties of 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]butyl]-1,3-dioxane?
2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]butyl]-1,3-dioxane has a molecular weight of 438.64 g/mol, XLogP of 8.29, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]butyl]-1,3-dioxane is sourced from PubChem (CID 20599679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).