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

C29H48F2O — CID 20599926

IUPAC5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]butyl]oxane
SMILESCCC/C=C/C1CCC(CCCCC2CCC(C3CCC(CC=C(F)F)CC3)CO2)CC1
InChIInChI=1S/C29H48F2O/c1-2-3-4-7-23-10-12-24(13-11-23)8-5-6-9-28-20-19-27(22-32-28)26-17-14-25(15-18-26)16-21-29(30)31/h4,7,21,23-28H,2-3,5-6,8-20,22H2,1H3/b7-4+
InChIKeyKTAUTBGFSJVMOW-QPJJXVBHSA-N
MW450.70 g/mol
LogP9.48
Rot. Bonds11

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

5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]butyl]oxane (PubChem CID 20599926) has the molecular formula C29H48F2O and a molecular weight of 450.70 g/mol. Its IUPAC name is 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]butyl]oxane.

Molecular Properties

Compound Name5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]butyl]oxane
PubChem CID20599926
Molecular FormulaC29H48F2O
Molecular Weight450.70 g/mol
Exact Mass450.37
IUPAC Name5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]butyl]oxane
SMILESCCC/C=C/C1CCC(CCCCC2CCC(C3CCC(CC=C(F)F)CC3)CO2)CC1
InChIInChI=1S/C29H48F2O/c1-2-3-4-7-23-10-12-24(13-11-23)8-5-6-9-28-20-19-27(22-32-28)26-17-14-25(15-18-26)16-21-29(30)31/h4,7,21,23-28H,2-3,5-6,8-20,22H2,1H3/b7-4+
InChIKeyKTAUTBGFSJVMOW-QPJJXVBHSA-N
XLogP9.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.70
LogP ≤ 59.48
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-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]butyl]oxane?
The IUPAC name of 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]butyl]oxane (CID 20599926) is 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]butyl]oxane.
What is the SMILES notation for 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]butyl]oxane?
The canonical SMILES for 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]butyl]oxane is CCC/C=C/C1CCC(CCCCC2CCC(C3CCC(CC=C(F)F)CC3)CO2)CC1.
What is the InChIKey of 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]butyl]oxane?
The InChIKey is KTAUTBGFSJVMOW-QPJJXVBHSA-N. The full InChI is InChI=1S/C29H48F2O/c1-2-3-4-7-23-10-12-24(13-11-23)8-5-6-9-28-20-19-27(22-32-28)26-17-14-25(15-18-26)16-21-29(30)31/h4,7,21,23-28H,2-3,5-6,8-20,22H2,1H3/b7-4+.
What are the key properties of 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]butyl]oxane?
5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]butyl]oxane has a molecular weight of 450.70 g/mol, XLogP of 9.48, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]butyl]oxane is sourced from PubChem (CID 20599926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).