1-[4-(3,5-difluoro-4-octan-2-yloxycyclohexyl)cyclohexyl]-4-pentylbicyclo[2.2.2]octane

C33H58F2O — CID 23399382

IUPAC1-[4-(3,5-difluoro-4-octan-2-yloxycyclohexyl)cyclohexyl]-4-pentylbicyclo[2.2.2]octane
SMILESCCCCCCC(C)OC1C(F)CC(C2CCC(C34CCC(CCCCC)(CC3)CC4)CC2)CC1F
InChIInChI=1S/C33H58F2O/c1-4-6-8-9-11-25(3)36-31-29(34)23-27(24-30(31)35)26-12-14-28(15-13-26)33-20-17-32(18-21-33,19-22-33)16-10-7-5-2/h25-31H,4-24H2,1-3H3
InChIKeyASIWKHSDIRKPBS-UHFFFAOYSA-N
MW508.82 g/mol
LogP10.54
Rot. Bonds13

About 1-[4-(3,5-difluoro-4-octan-2-yloxycyclohexyl)cyclohexyl]-4-pentylbicyclo[2.2.2]octane

1-[4-(3,5-difluoro-4-octan-2-yloxycyclohexyl)cyclohexyl]-4-pentylbicyclo[2.2.2]octane (PubChem CID 23399382) has the molecular formula C33H58F2O and a molecular weight of 508.82 g/mol. Its IUPAC name is 1-[4-(3,5-difluoro-4-octan-2-yloxycyclohexyl)cyclohexyl]-4-pentylbicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[4-(3,5-difluoro-4-octan-2-yloxycyclohexyl)cyclohexyl]-4-pentylbicyclo[2.2.2]octane
PubChem CID23399382
Molecular FormulaC33H58F2O
Molecular Weight508.82 g/mol
Exact Mass508.45
IUPAC Name1-[4-(3,5-difluoro-4-octan-2-yloxycyclohexyl)cyclohexyl]-4-pentylbicyclo[2.2.2]octane
SMILESCCCCCCC(C)OC1C(F)CC(C2CCC(C34CCC(CCCCC)(CC3)CC4)CC2)CC1F
InChIInChI=1S/C33H58F2O/c1-4-6-8-9-11-25(3)36-31-29(34)23-27(24-30(31)35)26-12-14-28(15-13-26)33-20-17-32(18-21-33,19-22-33)16-10-7-5-2/h25-31H,4-24H2,1-3H3
InChIKeyASIWKHSDIRKPBS-UHFFFAOYSA-N
XLogP10.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.82
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-difluoro-4-octan-2-yloxycyclohexyl)cyclohexyl]-4-pentylbicyclo[2.2.2]octane?
The IUPAC name of 1-[4-(3,5-difluoro-4-octan-2-yloxycyclohexyl)cyclohexyl]-4-pentylbicyclo[2.2.2]octane (CID 23399382) is 1-[4-(3,5-difluoro-4-octan-2-yloxycyclohexyl)cyclohexyl]-4-pentylbicyclo[2.2.2]octane.
What is the SMILES notation for 1-[4-(3,5-difluoro-4-octan-2-yloxycyclohexyl)cyclohexyl]-4-pentylbicyclo[2.2.2]octane?
The canonical SMILES for 1-[4-(3,5-difluoro-4-octan-2-yloxycyclohexyl)cyclohexyl]-4-pentylbicyclo[2.2.2]octane is CCCCCCC(C)OC1C(F)CC(C2CCC(C34CCC(CCCCC)(CC3)CC4)CC2)CC1F.
What is the InChIKey of 1-[4-(3,5-difluoro-4-octan-2-yloxycyclohexyl)cyclohexyl]-4-pentylbicyclo[2.2.2]octane?
The InChIKey is ASIWKHSDIRKPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58F2O/c1-4-6-8-9-11-25(3)36-31-29(34)23-27(24-30(31)35)26-12-14-28(15-13-26)33-20-17-32(18-21-33,19-22-33)16-10-7-5-2/h25-31H,4-24H2,1-3H3.
What are the key properties of 1-[4-(3,5-difluoro-4-octan-2-yloxycyclohexyl)cyclohexyl]-4-pentylbicyclo[2.2.2]octane?
1-[4-(3,5-difluoro-4-octan-2-yloxycyclohexyl)cyclohexyl]-4-pentylbicyclo[2.2.2]octane has a molecular weight of 508.82 g/mol, XLogP of 10.54, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-difluoro-4-octan-2-yloxycyclohexyl)cyclohexyl]-4-pentylbicyclo[2.2.2]octane is sourced from PubChem (CID 23399382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).