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

C38H68O2 — CID 18633518

IUPAC3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecane
SMILESCCCCCCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCCCCCC)CC4)CC2)C3)CC1
InChIInChI=1S/C38H68O2/c1-3-5-7-9-27-39-35-15-11-31(12-16-35)33-19-23-37(24-20-33)29-38(30-37)25-21-34(22-26-38)32-13-17-36(18-14-32)40-28-10-8-6-4-2/h31-36H,3-30H2,1-2H3
InChIKeyUYBIOZWUDSPUGX-UHFFFAOYSA-N
MW556.96 g/mol
LogP11.44
Rot. Bonds14

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

3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecane (PubChem CID 18633518) has the molecular formula C38H68O2 and a molecular weight of 556.96 g/mol. Its IUPAC name is 3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecane.

Molecular Properties

Compound Name3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecane
PubChem CID18633518
Molecular FormulaC38H68O2
Molecular Weight556.96 g/mol
Exact Mass556.52
IUPAC Name3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecane
SMILESCCCCCCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCCCCCC)CC4)CC2)C3)CC1
InChIInChI=1S/C38H68O2/c1-3-5-7-9-27-39-35-15-11-31(12-16-35)33-19-23-37(24-20-33)29-38(30-37)25-21-34(22-26-38)32-13-17-36(18-14-32)40-28-10-8-6-4-2/h31-36H,3-30H2,1-2H3
InChIKeyUYBIOZWUDSPUGX-UHFFFAOYSA-N
XLogP11.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.96
LogP ≤ 511.44
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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Frequently Asked Questions

What is the IUPAC name of 3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The IUPAC name of 3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecane (CID 18633518) is 3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecane.
What is the SMILES notation for 3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The canonical SMILES for 3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecane is CCCCCCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCCCCCC)CC4)CC2)C3)CC1.
What is the InChIKey of 3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The InChIKey is UYBIOZWUDSPUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H68O2/c1-3-5-7-9-27-39-35-15-11-31(12-16-35)33-19-23-37(24-20-33)29-38(30-37)25-21-34(22-26-38)32-13-17-36(18-14-32)40-28-10-8-6-4-2/h31-36H,3-30H2,1-2H3.
What are the key properties of 3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecane has a molecular weight of 556.96 g/mol, XLogP of 11.44, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecane is sourced from PubChem (CID 18633518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).