1-[4-(4-ethenylheptyl)cyclohexyl]-2,3-difluoro-4-methoxycyclohexane

C22H38F2O — CID 70653673

IUPAC1-[4-(4-ethenylheptyl)cyclohexyl]-2,3-difluoro-4-methoxycyclohexane
SMILESC=CC(CCC)CCCC1CCC(C2CCC(OC)C(F)C2F)CC1
InChIInChI=1S/C22H38F2O/c1-4-7-16(5-2)8-6-9-17-10-12-18(13-11-17)19-14-15-20(25-3)22(24)21(19)23/h5,16-22H,2,4,6-15H2,1,3H3
InChIKeyQZRGXJAVGKMODI-UHFFFAOYSA-N
MW356.54 g/mol
LogP6.67
Rot. Bonds9

About 1-[4-(4-ethenylheptyl)cyclohexyl]-2,3-difluoro-4-methoxycyclohexane

1-[4-(4-ethenylheptyl)cyclohexyl]-2,3-difluoro-4-methoxycyclohexane (PubChem CID 70653673) has the molecular formula C22H38F2O and a molecular weight of 356.54 g/mol. Its IUPAC name is 1-[4-(4-ethenylheptyl)cyclohexyl]-2,3-difluoro-4-methoxycyclohexane.

Molecular Properties

Compound Name1-[4-(4-ethenylheptyl)cyclohexyl]-2,3-difluoro-4-methoxycyclohexane
PubChem CID70653673
Molecular FormulaC22H38F2O
Molecular Weight356.54 g/mol
Exact Mass356.29
IUPAC Name1-[4-(4-ethenylheptyl)cyclohexyl]-2,3-difluoro-4-methoxycyclohexane
SMILESC=CC(CCC)CCCC1CCC(C2CCC(OC)C(F)C2F)CC1
InChIInChI=1S/C22H38F2O/c1-4-7-16(5-2)8-6-9-17-10-12-18(13-11-17)19-14-15-20(25-3)22(24)21(19)23/h5,16-22H,2,4,6-15H2,1,3H3
InChIKeyQZRGXJAVGKMODI-UHFFFAOYSA-N
XLogP6.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.54
LogP ≤ 56.67
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-[4-(4-ethenylheptyl)cyclohexyl]-2,3-difluoro-4-methoxycyclohexane?
The IUPAC name of 1-[4-(4-ethenylheptyl)cyclohexyl]-2,3-difluoro-4-methoxycyclohexane (CID 70653673) is 1-[4-(4-ethenylheptyl)cyclohexyl]-2,3-difluoro-4-methoxycyclohexane.
What is the SMILES notation for 1-[4-(4-ethenylheptyl)cyclohexyl]-2,3-difluoro-4-methoxycyclohexane?
The canonical SMILES for 1-[4-(4-ethenylheptyl)cyclohexyl]-2,3-difluoro-4-methoxycyclohexane is C=CC(CCC)CCCC1CCC(C2CCC(OC)C(F)C2F)CC1.
What is the InChIKey of 1-[4-(4-ethenylheptyl)cyclohexyl]-2,3-difluoro-4-methoxycyclohexane?
The InChIKey is QZRGXJAVGKMODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38F2O/c1-4-7-16(5-2)8-6-9-17-10-12-18(13-11-17)19-14-15-20(25-3)22(24)21(19)23/h5,16-22H,2,4,6-15H2,1,3H3.
What are the key properties of 1-[4-(4-ethenylheptyl)cyclohexyl]-2,3-difluoro-4-methoxycyclohexane?
1-[4-(4-ethenylheptyl)cyclohexyl]-2,3-difluoro-4-methoxycyclohexane has a molecular weight of 356.54 g/mol, XLogP of 6.67, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethenylheptyl)cyclohexyl]-2,3-difluoro-4-methoxycyclohexane is sourced from PubChem (CID 70653673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).