1-ethoxy-5,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexa-1,3-diene

C19H28F2O — CID 71018135

IUPAC1-ethoxy-5,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexa-1,3-diene
SMILESC/C=C/CCC1CCC(C2=CC=C(OCC)C(F)C2F)CC1
InChIInChI=1S/C19H28F2O/c1-3-5-6-7-14-8-10-15(11-9-14)16-12-13-17(22-4-2)19(21)18(16)20/h3,5,12-15,18-19H,4,6-11H2,1-2H3/b5-3+
InChIKeyIBIYSYDHLAQMEI-HWKANZROSA-N
MW310.43 g/mol
LogP5.69
Rot. Bonds6

About 1-ethoxy-5,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexa-1,3-diene

1-ethoxy-5,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexa-1,3-diene (PubChem CID 71018135) has the molecular formula C19H28F2O and a molecular weight of 310.43 g/mol. Its IUPAC name is 1-ethoxy-5,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-ethoxy-5,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexa-1,3-diene
PubChem CID71018135
Molecular FormulaC19H28F2O
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name1-ethoxy-5,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexa-1,3-diene
SMILESC/C=C/CCC1CCC(C2=CC=C(OCC)C(F)C2F)CC1
InChIInChI=1S/C19H28F2O/c1-3-5-6-7-14-8-10-15(11-9-14)16-12-13-17(22-4-2)19(21)18(16)20/h3,5,12-15,18-19H,4,6-11H2,1-2H3/b5-3+
InChIKeyIBIYSYDHLAQMEI-HWKANZROSA-N
XLogP5.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.43
LogP ≤ 55.69
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 1-ethoxy-5,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexa-1,3-diene?
The IUPAC name of 1-ethoxy-5,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexa-1,3-diene (CID 71018135) is 1-ethoxy-5,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexa-1,3-diene.
What is the SMILES notation for 1-ethoxy-5,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexa-1,3-diene?
The canonical SMILES for 1-ethoxy-5,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexa-1,3-diene is C/C=C/CCC1CCC(C2=CC=C(OCC)C(F)C2F)CC1.
What is the InChIKey of 1-ethoxy-5,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexa-1,3-diene?
The InChIKey is IBIYSYDHLAQMEI-HWKANZROSA-N. The full InChI is InChI=1S/C19H28F2O/c1-3-5-6-7-14-8-10-15(11-9-14)16-12-13-17(22-4-2)19(21)18(16)20/h3,5,12-15,18-19H,4,6-11H2,1-2H3/b5-3+.
What are the key properties of 1-ethoxy-5,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexa-1,3-diene?
1-ethoxy-5,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexa-1,3-diene has a molecular weight of 310.43 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-5,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexa-1,3-diene is sourced from PubChem (CID 71018135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).