2-[(E)-but-1-enyl]-5-[4-[3-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]oxypropyl]cyclohexyl]oxane

C32H52F2O2 — CID 20599751

IUPAC2-[(E)-but-1-enyl]-5-[4-[3-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]oxypropyl]cyclohexyl]oxane
SMILESCC/C=C/C1CCC(C2CCC(CCCOC3CCC(C4CCC(C=C(F)F)CC4)CC3)CC2)CO1
InChIInChI=1S/C32H52F2O2/c1-2-3-6-30-20-17-29(23-36-30)28-11-7-24(8-12-28)5-4-21-35-31-18-15-27(16-19-31)26-13-9-25(10-14-26)22-32(33)34/h3,6,22,24-31H,2,4-5,7-21,23H2,1H3/b6-3+
InChIKeyDRWTWEOONKPHBW-ZZXKWVIFSA-N
MW506.76 g/mol
LogP9.50
Rot. Bonds10

About 2-[(E)-but-1-enyl]-5-[4-[3-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]oxypropyl]cyclohexyl]oxane

2-[(E)-but-1-enyl]-5-[4-[3-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]oxypropyl]cyclohexyl]oxane (PubChem CID 20599751) has the molecular formula C32H52F2O2 and a molecular weight of 506.76 g/mol. Its IUPAC name is 2-[(E)-but-1-enyl]-5-[4-[3-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]oxypropyl]cyclohexyl]oxane.

Molecular Properties

Compound Name2-[(E)-but-1-enyl]-5-[4-[3-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]oxypropyl]cyclohexyl]oxane
PubChem CID20599751
Molecular FormulaC32H52F2O2
Molecular Weight506.76 g/mol
Exact Mass506.39
IUPAC Name2-[(E)-but-1-enyl]-5-[4-[3-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]oxypropyl]cyclohexyl]oxane
SMILESCC/C=C/C1CCC(C2CCC(CCCOC3CCC(C4CCC(C=C(F)F)CC4)CC3)CC2)CO1
InChIInChI=1S/C32H52F2O2/c1-2-3-6-30-20-17-29(23-36-30)28-11-7-24(8-12-28)5-4-21-35-31-18-15-27(16-19-31)26-13-9-25(10-14-26)22-32(33)34/h3,6,22,24-31H,2,4-5,7-21,23H2,1H3/b6-3+
InChIKeyDRWTWEOONKPHBW-ZZXKWVIFSA-N
XLogP9.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.76
LogP ≤ 59.50
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-[(E)-but-1-enyl]-5-[4-[3-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]oxypropyl]cyclohexyl]oxane?
The IUPAC name of 2-[(E)-but-1-enyl]-5-[4-[3-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]oxypropyl]cyclohexyl]oxane (CID 20599751) is 2-[(E)-but-1-enyl]-5-[4-[3-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]oxypropyl]cyclohexyl]oxane.
What is the SMILES notation for 2-[(E)-but-1-enyl]-5-[4-[3-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]oxypropyl]cyclohexyl]oxane?
The canonical SMILES for 2-[(E)-but-1-enyl]-5-[4-[3-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]oxypropyl]cyclohexyl]oxane is CC/C=C/C1CCC(C2CCC(CCCOC3CCC(C4CCC(C=C(F)F)CC4)CC3)CC2)CO1.
What is the InChIKey of 2-[(E)-but-1-enyl]-5-[4-[3-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]oxypropyl]cyclohexyl]oxane?
The InChIKey is DRWTWEOONKPHBW-ZZXKWVIFSA-N. The full InChI is InChI=1S/C32H52F2O2/c1-2-3-6-30-20-17-29(23-36-30)28-11-7-24(8-12-28)5-4-21-35-31-18-15-27(16-19-31)26-13-9-25(10-14-26)22-32(33)34/h3,6,22,24-31H,2,4-5,7-21,23H2,1H3/b6-3+.
What are the key properties of 2-[(E)-but-1-enyl]-5-[4-[3-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]oxypropyl]cyclohexyl]oxane?
2-[(E)-but-1-enyl]-5-[4-[3-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]oxypropyl]cyclohexyl]oxane has a molecular weight of 506.76 g/mol, XLogP of 9.50, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-1-enyl]-5-[4-[3-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]oxypropyl]cyclohexyl]oxane is sourced from PubChem (CID 20599751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).