2,3-difluoro-1-oct-1-en-3-yloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane

C29H50F2O — CID 89341006

IUPAC2,3-difluoro-1-oct-1-en-3-yloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane
SMILESC=CC(CCCCC)OC1CCC(C2CCC(C3CCC(CCC)CC3)CC2)C(F)C1F
InChIInChI=1S/C29H50F2O/c1-4-7-8-10-25(6-3)32-27-20-19-26(28(30)29(27)31)24-17-15-23(16-18-24)22-13-11-21(9-5-2)12-14-22/h6,21-29H,3-5,7-20H2,1-2H3
InChIKeyGVUZXWOEVHJHTC-UHFFFAOYSA-N
MW452.71 g/mol
LogP9.01
Rot. Bonds11

About 2,3-difluoro-1-oct-1-en-3-yloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane

2,3-difluoro-1-oct-1-en-3-yloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane (PubChem CID 89341006) has the molecular formula C29H50F2O and a molecular weight of 452.71 g/mol. Its IUPAC name is 2,3-difluoro-1-oct-1-en-3-yloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name2,3-difluoro-1-oct-1-en-3-yloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane
PubChem CID89341006
Molecular FormulaC29H50F2O
Molecular Weight452.71 g/mol
Exact Mass452.38
IUPAC Name2,3-difluoro-1-oct-1-en-3-yloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane
SMILESC=CC(CCCCC)OC1CCC(C2CCC(C3CCC(CCC)CC3)CC2)C(F)C1F
InChIInChI=1S/C29H50F2O/c1-4-7-8-10-25(6-3)32-27-20-19-26(28(30)29(27)31)24-17-15-23(16-18-24)22-13-11-21(9-5-2)12-14-22/h6,21-29H,3-5,7-20H2,1-2H3
InChIKeyGVUZXWOEVHJHTC-UHFFFAOYSA-N
XLogP9.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.71
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-oct-1-en-3-yloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane?
The IUPAC name of 2,3-difluoro-1-oct-1-en-3-yloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane (CID 89341006) is 2,3-difluoro-1-oct-1-en-3-yloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 2,3-difluoro-1-oct-1-en-3-yloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane?
The canonical SMILES for 2,3-difluoro-1-oct-1-en-3-yloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane is C=CC(CCCCC)OC1CCC(C2CCC(C3CCC(CCC)CC3)CC2)C(F)C1F.
What is the InChIKey of 2,3-difluoro-1-oct-1-en-3-yloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane?
The InChIKey is GVUZXWOEVHJHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50F2O/c1-4-7-8-10-25(6-3)32-27-20-19-26(28(30)29(27)31)24-17-15-23(16-18-24)22-13-11-21(9-5-2)12-14-22/h6,21-29H,3-5,7-20H2,1-2H3.
What are the key properties of 2,3-difluoro-1-oct-1-en-3-yloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane?
2,3-difluoro-1-oct-1-en-3-yloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane has a molecular weight of 452.71 g/mol, XLogP of 9.01, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-oct-1-en-3-yloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 89341006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).