1-[(E)-2-(4-ethenylcyclohexyl)ethenyl]-2,3-difluoro-4-methylcyclohexane

C17H26F2 — CID 20645963

IUPAC1-[(E)-2-(4-ethenylcyclohexyl)ethenyl]-2,3-difluoro-4-methylcyclohexane
SMILESC=CC1CCC(/C=C/C2CCC(C)C(F)C2F)CC1
InChIInChI=1S/C17H26F2/c1-3-13-5-7-14(8-6-13)9-11-15-10-4-12(2)16(18)17(15)19/h3,9,11-17H,1,4-8,10H2,2H3/b11-9+
InChIKeyVKSAYBHYAUOSAN-PKNBQFBNSA-N
MW268.39 g/mol
LogP5.26
Rot. Bonds3

About 1-[(E)-2-(4-ethenylcyclohexyl)ethenyl]-2,3-difluoro-4-methylcyclohexane

1-[(E)-2-(4-ethenylcyclohexyl)ethenyl]-2,3-difluoro-4-methylcyclohexane (PubChem CID 20645963) has the molecular formula C17H26F2 and a molecular weight of 268.39 g/mol. Its IUPAC name is 1-[(E)-2-(4-ethenylcyclohexyl)ethenyl]-2,3-difluoro-4-methylcyclohexane.

Molecular Properties

Compound Name1-[(E)-2-(4-ethenylcyclohexyl)ethenyl]-2,3-difluoro-4-methylcyclohexane
PubChem CID20645963
Molecular FormulaC17H26F2
Molecular Weight268.39 g/mol
Exact Mass268.20
IUPAC Name1-[(E)-2-(4-ethenylcyclohexyl)ethenyl]-2,3-difluoro-4-methylcyclohexane
SMILESC=CC1CCC(/C=C/C2CCC(C)C(F)C2F)CC1
InChIInChI=1S/C17H26F2/c1-3-13-5-7-14(8-6-13)9-11-15-10-4-12(2)16(18)17(15)19/h3,9,11-17H,1,4-8,10H2,2H3/b11-9+
InChIKeyVKSAYBHYAUOSAN-PKNBQFBNSA-N
XLogP5.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.39
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-[(E)-2-(4-ethenylcyclohexyl)ethenyl]-2,3-difluoro-4-methylcyclohexane?
The IUPAC name of 1-[(E)-2-(4-ethenylcyclohexyl)ethenyl]-2,3-difluoro-4-methylcyclohexane (CID 20645963) is 1-[(E)-2-(4-ethenylcyclohexyl)ethenyl]-2,3-difluoro-4-methylcyclohexane.
What is the SMILES notation for 1-[(E)-2-(4-ethenylcyclohexyl)ethenyl]-2,3-difluoro-4-methylcyclohexane?
The canonical SMILES for 1-[(E)-2-(4-ethenylcyclohexyl)ethenyl]-2,3-difluoro-4-methylcyclohexane is C=CC1CCC(/C=C/C2CCC(C)C(F)C2F)CC1.
What is the InChIKey of 1-[(E)-2-(4-ethenylcyclohexyl)ethenyl]-2,3-difluoro-4-methylcyclohexane?
The InChIKey is VKSAYBHYAUOSAN-PKNBQFBNSA-N. The full InChI is InChI=1S/C17H26F2/c1-3-13-5-7-14(8-6-13)9-11-15-10-4-12(2)16(18)17(15)19/h3,9,11-17H,1,4-8,10H2,2H3/b11-9+.
What are the key properties of 1-[(E)-2-(4-ethenylcyclohexyl)ethenyl]-2,3-difluoro-4-methylcyclohexane?
1-[(E)-2-(4-ethenylcyclohexyl)ethenyl]-2,3-difluoro-4-methylcyclohexane has a molecular weight of 268.39 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(4-ethenylcyclohexyl)ethenyl]-2,3-difluoro-4-methylcyclohexane is sourced from PubChem (CID 20645963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).