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

C26H42F2O — CID 20600025

IUPAC5-(4,4-difluorobut-3-enyl)-2-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]oxane
SMILESC/C=C/C1CCC(CCC2CCC(C3CCC(CCC=C(F)F)CO3)CC2)CC1
InChIInChI=1S/C26H42F2O/c1-2-4-20-7-9-21(10-8-20)11-12-22-13-16-24(17-14-22)25-18-15-23(19-29-25)5-3-6-26(27)28/h2,4,6,20-25H,3,5,7-19H2,1H3/b4-2+
InChIKeyDHSHZJMEOKINQX-DUXPYHPUSA-N
MW408.62 g/mol
LogP8.31
Rot. Bonds8

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

5-(4,4-difluorobut-3-enyl)-2-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]oxane (PubChem CID 20600025) has the molecular formula C26H42F2O and a molecular weight of 408.62 g/mol. Its IUPAC name is 5-(4,4-difluorobut-3-enyl)-2-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]oxane.

Molecular Properties

Compound Name5-(4,4-difluorobut-3-enyl)-2-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]oxane
PubChem CID20600025
Molecular FormulaC26H42F2O
Molecular Weight408.62 g/mol
Exact Mass408.32
IUPAC Name5-(4,4-difluorobut-3-enyl)-2-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]oxane
SMILESC/C=C/C1CCC(CCC2CCC(C3CCC(CCC=C(F)F)CO3)CC2)CC1
InChIInChI=1S/C26H42F2O/c1-2-4-20-7-9-21(10-8-20)11-12-22-13-16-24(17-14-22)25-18-15-23(19-29-25)5-3-6-26(27)28/h2,4,6,20-25H,3,5,7-19H2,1H3/b4-2+
InChIKeyDHSHZJMEOKINQX-DUXPYHPUSA-N
XLogP8.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.62
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4,4-difluorobut-3-enyl)-2-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]oxane?
The IUPAC name of 5-(4,4-difluorobut-3-enyl)-2-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]oxane (CID 20600025) is 5-(4,4-difluorobut-3-enyl)-2-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]oxane.
What is the SMILES notation for 5-(4,4-difluorobut-3-enyl)-2-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]oxane?
The canonical SMILES for 5-(4,4-difluorobut-3-enyl)-2-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]oxane is C/C=C/C1CCC(CCC2CCC(C3CCC(CCC=C(F)F)CO3)CC2)CC1.
What is the InChIKey of 5-(4,4-difluorobut-3-enyl)-2-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]oxane?
The InChIKey is DHSHZJMEOKINQX-DUXPYHPUSA-N. The full InChI is InChI=1S/C26H42F2O/c1-2-4-20-7-9-21(10-8-20)11-12-22-13-16-24(17-14-22)25-18-15-23(19-29-25)5-3-6-26(27)28/h2,4,6,20-25H,3,5,7-19H2,1H3/b4-2+.
What are the key properties of 5-(4,4-difluorobut-3-enyl)-2-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]oxane?
5-(4,4-difluorobut-3-enyl)-2-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]oxane has a molecular weight of 408.62 g/mol, XLogP of 8.31, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-difluorobut-3-enyl)-2-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]oxane is sourced from PubChem (CID 20600025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).