1-(8-ethenyl-4-propylundecyl)-2,3-difluoro-4-methoxycyclohexane

C23H42F2O — CID 118181745

IUPAC1-(8-ethenyl-4-propylundecyl)-2,3-difluoro-4-methoxycyclohexane
SMILESC=CC(CCC)CCCC(CCC)CCCC1CCC(OC)C(F)C1F
InChIInChI=1S/C23H42F2O/c1-5-10-18(7-3)12-8-13-19(11-6-2)14-9-15-20-16-17-21(26-4)23(25)22(20)24/h7,18-23H,3,5-6,8-17H2,1-2,4H3
InChIKeyJZSLUGCZBPJYNY-UHFFFAOYSA-N
MW372.58 g/mol
LogP7.45
Rot. Bonds14

About 1-(8-ethenyl-4-propylundecyl)-2,3-difluoro-4-methoxycyclohexane

1-(8-ethenyl-4-propylundecyl)-2,3-difluoro-4-methoxycyclohexane (PubChem CID 118181745) has the molecular formula C23H42F2O and a molecular weight of 372.58 g/mol. Its IUPAC name is 1-(8-ethenyl-4-propylundecyl)-2,3-difluoro-4-methoxycyclohexane.

Molecular Properties

Compound Name1-(8-ethenyl-4-propylundecyl)-2,3-difluoro-4-methoxycyclohexane
PubChem CID118181745
Molecular FormulaC23H42F2O
Molecular Weight372.58 g/mol
Exact Mass372.32
IUPAC Name1-(8-ethenyl-4-propylundecyl)-2,3-difluoro-4-methoxycyclohexane
SMILESC=CC(CCC)CCCC(CCC)CCCC1CCC(OC)C(F)C1F
InChIInChI=1S/C23H42F2O/c1-5-10-18(7-3)12-8-13-19(11-6-2)14-9-15-20-16-17-21(26-4)23(25)22(20)24/h7,18-23H,3,5-6,8-17H2,1-2,4H3
InChIKeyJZSLUGCZBPJYNY-UHFFFAOYSA-N
XLogP7.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.58
LogP ≤ 57.45
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-(8-ethenyl-4-propylundecyl)-2,3-difluoro-4-methoxycyclohexane?
The IUPAC name of 1-(8-ethenyl-4-propylundecyl)-2,3-difluoro-4-methoxycyclohexane (CID 118181745) is 1-(8-ethenyl-4-propylundecyl)-2,3-difluoro-4-methoxycyclohexane.
What is the SMILES notation for 1-(8-ethenyl-4-propylundecyl)-2,3-difluoro-4-methoxycyclohexane?
The canonical SMILES for 1-(8-ethenyl-4-propylundecyl)-2,3-difluoro-4-methoxycyclohexane is C=CC(CCC)CCCC(CCC)CCCC1CCC(OC)C(F)C1F.
What is the InChIKey of 1-(8-ethenyl-4-propylundecyl)-2,3-difluoro-4-methoxycyclohexane?
The InChIKey is JZSLUGCZBPJYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42F2O/c1-5-10-18(7-3)12-8-13-19(11-6-2)14-9-15-20-16-17-21(26-4)23(25)22(20)24/h7,18-23H,3,5-6,8-17H2,1-2,4H3.
What are the key properties of 1-(8-ethenyl-4-propylundecyl)-2,3-difluoro-4-methoxycyclohexane?
1-(8-ethenyl-4-propylundecyl)-2,3-difluoro-4-methoxycyclohexane has a molecular weight of 372.58 g/mol, XLogP of 7.45, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-ethenyl-4-propylundecyl)-2,3-difluoro-4-methoxycyclohexane is sourced from PubChem (CID 118181745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).