3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecane

C46H84O2 — CID 18633490

IUPAC3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecane
SMILESCCCCCCCCCCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCCCCCCCCCC)CC4)CC2)C3)CC1
InChIInChI=1S/C46H84O2/c1-3-5-7-9-11-13-15-17-35-47-43-23-19-39(20-24-43)41-27-31-45(32-28-41)37-46(38-45)33-29-42(30-34-46)40-21-25-44(26-22-40)48-36-18-16-14-12-10-8-6-4-2/h39-44H,3-38H2,1-2H3
InChIKeyGGIZXSLLTYQKJC-UHFFFAOYSA-N
MW669.18 g/mol
LogP14.57
Rot. Bonds22

About 3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecane

3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecane (PubChem CID 18633490) has the molecular formula C46H84O2 and a molecular weight of 669.18 g/mol. Its IUPAC name is 3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecane.

Molecular Properties

Compound Name3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecane
PubChem CID18633490
Molecular FormulaC46H84O2
Molecular Weight669.18 g/mol
Exact Mass668.65
IUPAC Name3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecane
SMILESCCCCCCCCCCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCCCCCCCCCC)CC4)CC2)C3)CC1
InChIInChI=1S/C46H84O2/c1-3-5-7-9-11-13-15-17-35-47-43-23-19-39(20-24-43)41-27-31-45(32-28-41)37-46(38-45)33-29-42(30-34-46)40-21-25-44(26-22-40)48-36-18-16-14-12-10-8-6-4-2/h39-44H,3-38H2,1-2H3
InChIKeyGGIZXSLLTYQKJC-UHFFFAOYSA-N
XLogP14.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.18
LogP ≤ 514.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-Pentylcyclohexoxy)methyl]-4-(4-propylcyclohexyl)cyclohexane
CID 22886322
(trans,trans)-4-Propyl-4a(2)-[[(trans-4-propylcyclohexyl)oxy]methyl]-1,1a(2)-bicyclohexyl
CID 22886327
1-[4-(3,5-Difluoro-4-octan-2-yloxycyclohexyl)cyclohexyl]-4-pentylbicyclo[2.2.2]octane
CID 23399382
1-[[4-(4-Ethoxy-2-fluorocyclohexyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane
CID 90436919
1-(4-Butoxycyclohexyl)-4-[4-[2-(4-butoxy-2-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluorocyclohexane
CID 90436951
1-(4-Butoxycyclohexyl)-2,3-difluoro-4-[4-[2-(2-fluoro-4-heptylcyclohexyl)ethyl]cyclohexyl]cyclohexane
CID 90436970
1-[4-[2-(4-Butoxy-2-fluorocyclohexyl)ethyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorocyclohexane
CID 90436972
1-(4-Ethoxycyclohexyl)-2,3-difluoro-4-[4-[2-(2-fluoro-4-propoxycyclohexyl)ethyl]cyclohexyl]cyclohexane
CID 90436973
1-[2-[4-(4-Butoxy-3-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane
CID 90436977
1-(4-Ethoxycyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane
CID 90437050
1-[1-[4-(4-Butyl-2-fluorocyclohexyl)cyclohexyl]oxypropyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane
CID 90437095
1-(4-Butoxycyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane
CID 90437156

Frequently Asked Questions

What is the IUPAC name of 3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The IUPAC name of 3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecane (CID 18633490) is 3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecane.
What is the SMILES notation for 3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The canonical SMILES for 3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecane is CCCCCCCCCCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCCCCCCCCCC)CC4)CC2)C3)CC1.
What is the InChIKey of 3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The InChIKey is GGIZXSLLTYQKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H84O2/c1-3-5-7-9-11-13-15-17-35-47-43-23-19-39(20-24-43)41-27-31-45(32-28-41)37-46(38-45)33-29-42(30-34-46)40-21-25-44(26-22-40)48-36-18-16-14-12-10-8-6-4-2/h39-44H,3-38H2,1-2H3.
What are the key properties of 3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecane has a molecular weight of 669.18 g/mol, XLogP of 14.57, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecane is sourced from PubChem (CID 18633490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).