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

C42H76O2 — CID 18633546

IUPAC3,11-bis(4-octoxycyclohexyl)dispiro[5.1.58.16]tetradecane
SMILESCCCCCCCCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCCCCCCCC)CC4)CC2)C3)CC1
InChIInChI=1S/C42H76O2/c1-3-5-7-9-11-13-31-43-39-19-15-35(16-20-39)37-23-27-41(28-24-37)33-42(34-41)29-25-38(26-30-42)36-17-21-40(22-18-36)44-32-14-12-10-8-6-4-2/h35-40H,3-34H2,1-2H3
InChIKeyVVVDZPJAZQOKDZ-UHFFFAOYSA-N
MW613.07 g/mol
LogP13.01
Rot. Bonds18

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

3,11-bis(4-octoxycyclohexyl)dispiro[5.1.58.16]tetradecane (PubChem CID 18633546) has the molecular formula C42H76O2 and a molecular weight of 613.07 g/mol. Its IUPAC name is 3,11-bis(4-octoxycyclohexyl)dispiro[5.1.58.16]tetradecane.

Molecular Properties

Compound Name3,11-bis(4-octoxycyclohexyl)dispiro[5.1.58.16]tetradecane
PubChem CID18633546
Molecular FormulaC42H76O2
Molecular Weight613.07 g/mol
Exact Mass612.58
IUPAC Name3,11-bis(4-octoxycyclohexyl)dispiro[5.1.58.16]tetradecane
SMILESCCCCCCCCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCCCCCCCC)CC4)CC2)C3)CC1
InChIInChI=1S/C42H76O2/c1-3-5-7-9-11-13-31-43-39-19-15-35(16-20-39)37-23-27-41(28-24-37)33-42(34-41)29-25-38(26-30-42)36-17-21-40(22-18-36)44-32-14-12-10-8-6-4-2/h35-40H,3-34H2,1-2H3
InChIKeyVVVDZPJAZQOKDZ-UHFFFAOYSA-N
XLogP13.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.07
LogP ≤ 513.01
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-octoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The IUPAC name of 3,11-bis(4-octoxycyclohexyl)dispiro[5.1.58.16]tetradecane (CID 18633546) is 3,11-bis(4-octoxycyclohexyl)dispiro[5.1.58.16]tetradecane.
What is the SMILES notation for 3,11-bis(4-octoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The canonical SMILES for 3,11-bis(4-octoxycyclohexyl)dispiro[5.1.58.16]tetradecane is CCCCCCCCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCCCCCCCC)CC4)CC2)C3)CC1.
What is the InChIKey of 3,11-bis(4-octoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The InChIKey is VVVDZPJAZQOKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H76O2/c1-3-5-7-9-11-13-31-43-39-19-15-35(16-20-39)37-23-27-41(28-24-37)33-42(34-41)29-25-38(26-30-42)36-17-21-40(22-18-36)44-32-14-12-10-8-6-4-2/h35-40H,3-34H2,1-2H3.
What are the key properties of 3,11-bis(4-octoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
3,11-bis(4-octoxycyclohexyl)dispiro[5.1.58.16]tetradecane has a molecular weight of 613.07 g/mol, XLogP of 13.01, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-bis(4-octoxycyclohexyl)dispiro[5.1.58.16]tetradecane is sourced from PubChem (CID 18633546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).