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

C34H56F2O — CID 20599985

IUPAC5-[4-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane
SMILESC/C=C/C1CCC(C2CCC(CCCCC3CCC(C4CCC(CCC=C(F)F)CC4)CC3)CC2)CO1
InChIInChI=1S/C34H56F2O/c1-2-6-33-24-23-32(25-37-33)31-21-15-27(16-22-31)8-4-3-7-26-11-17-29(18-12-26)30-19-13-28(14-20-30)9-5-10-34(35)36/h2,6,10,26-33H,3-5,7-9,11-25H2,1H3/b6-2+
InChIKeyDSRGSLHBJJPKHG-QHHAFSJGSA-N
MW518.82 g/mol
LogP10.90
Rot. Bonds11

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

5-[4-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane (PubChem CID 20599985) has the molecular formula C34H56F2O and a molecular weight of 518.82 g/mol. Its IUPAC name is 5-[4-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane.

Molecular Properties

Compound Name5-[4-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane
PubChem CID20599985
Molecular FormulaC34H56F2O
Molecular Weight518.82 g/mol
Exact Mass518.43
IUPAC Name5-[4-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane
SMILESC/C=C/C1CCC(C2CCC(CCCCC3CCC(C4CCC(CCC=C(F)F)CC4)CC3)CC2)CO1
InChIInChI=1S/C34H56F2O/c1-2-6-33-24-23-32(25-37-33)31-21-15-27(16-22-31)8-4-3-7-26-11-17-29(18-12-26)30-19-13-28(14-20-30)9-5-10-34(35)36/h2,6,10,26-33H,3-5,7-9,11-25H2,1H3/b6-2+
InChIKeyDSRGSLHBJJPKHG-QHHAFSJGSA-N
XLogP10.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.82
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-[4-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane?
The IUPAC name of 5-[4-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane (CID 20599985) is 5-[4-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane.
What is the SMILES notation for 5-[4-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane?
The canonical SMILES for 5-[4-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane is C/C=C/C1CCC(C2CCC(CCCCC3CCC(C4CCC(CCC=C(F)F)CC4)CC3)CC2)CO1.
What is the InChIKey of 5-[4-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane?
The InChIKey is DSRGSLHBJJPKHG-QHHAFSJGSA-N. The full InChI is InChI=1S/C34H56F2O/c1-2-6-33-24-23-32(25-37-33)31-21-15-27(16-22-31)8-4-3-7-26-11-17-29(18-12-26)30-19-13-28(14-20-30)9-5-10-34(35)36/h2,6,10,26-33H,3-5,7-9,11-25H2,1H3/b6-2+.
What are the key properties of 5-[4-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane?
5-[4-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane has a molecular weight of 518.82 g/mol, XLogP of 10.90, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane is sourced from PubChem (CID 20599985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).