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

C33H54F2O2 — CID 20599628

IUPAC2-[4-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]butyl]cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
SMILESC/C=C/C1COC(C2CCC(C3CCC(CCCCC4CCC(CCC=C(F)F)CC4)CC3)CC2)OC1
InChIInChI=1S/C33H54F2O2/c1-2-6-28-23-36-33(37-24-28)31-21-19-30(20-22-31)29-17-15-26(16-18-29)8-4-3-7-25-11-13-27(14-12-25)9-5-10-32(34)35/h2,6,10,25-31,33H,3-5,7-9,11-24H2,1H3/b6-2+
InChIKeyBPYYXDXYYMHKKX-QHHAFSJGSA-N
MW520.79 g/mol
LogP10.09
Rot. Bonds11

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

2-[4-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]butyl]cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane (PubChem CID 20599628) has the molecular formula C33H54F2O2 and a molecular weight of 520.79 g/mol. Its IUPAC name is 2-[4-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]butyl]cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]butyl]cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
PubChem CID20599628
Molecular FormulaC33H54F2O2
Molecular Weight520.79 g/mol
Exact Mass520.41
IUPAC Name2-[4-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]butyl]cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
SMILESC/C=C/C1COC(C2CCC(C3CCC(CCCCC4CCC(CCC=C(F)F)CC4)CC3)CC2)OC1
InChIInChI=1S/C33H54F2O2/c1-2-6-28-23-36-33(37-24-28)31-21-19-30(20-22-31)29-17-15-26(16-18-29)8-4-3-7-25-11-13-27(14-12-25)9-5-10-32(34)35/h2,6,10,25-31,33H,3-5,7-9,11-24H2,1H3/b6-2+
InChIKeyBPYYXDXYYMHKKX-QHHAFSJGSA-N
XLogP10.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.79
LogP ≤ 510.09
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-[4-(4,4-difluorobut-3-enyl)cyclohexyl]butyl]cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane?
The IUPAC name of 2-[4-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]butyl]cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane (CID 20599628) is 2-[4-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]butyl]cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]butyl]cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane?
The canonical SMILES for 2-[4-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]butyl]cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane is C/C=C/C1COC(C2CCC(C3CCC(CCCCC4CCC(CCC=C(F)F)CC4)CC3)CC2)OC1.
What is the InChIKey of 2-[4-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]butyl]cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane?
The InChIKey is BPYYXDXYYMHKKX-QHHAFSJGSA-N. The full InChI is InChI=1S/C33H54F2O2/c1-2-6-28-23-36-33(37-24-28)31-21-19-30(20-22-31)29-17-15-26(16-18-29)8-4-3-7-25-11-13-27(14-12-25)9-5-10-32(34)35/h2,6,10,25-31,33H,3-5,7-9,11-24H2,1H3/b6-2+.
What are the key properties of 2-[4-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]butyl]cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane?
2-[4-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]butyl]cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane has a molecular weight of 520.79 g/mol, XLogP of 10.09, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]butyl]cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane is sourced from PubChem (CID 20599628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).