3,9-bis[(2-tert-butyl-4-nonylcyclohexyl)oxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane

C43H82O6P2 — CID 140560656

IUPAC3,9-bis[(2-tert-butyl-4-nonylcyclohexyl)oxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
SMILESCCCCCCCCCC1CCC(OP2OCC3(CO2)COP(OC2CCC(CCCCCCCCC)CC2C(C)(C)C)OC3)C(C(C)(C)C)C1
InChIInChI=1S/C43H82O6P2/c1-9-11-13-15-17-19-21-23-35-25-27-39(37(29-35)41(3,4)5)48-50-44-31-43(32-45-50)33-46-51(47-34-43)49-40-28-26-36(30-38(40)42(6,7)8)24-22-20-18-16-14-12-10-2/h35-40H,9-34H2,1-8H3
InChIKeyFXDFUAPEBKUMIW-UHFFFAOYSA-N
MW757.07 g/mol
LogP14.50
Rot. Bonds20

About 3,9-bis[(2-tert-butyl-4-nonylcyclohexyl)oxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane

3,9-bis[(2-tert-butyl-4-nonylcyclohexyl)oxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane (PubChem CID 140560656) has the molecular formula C43H82O6P2 and a molecular weight of 757.07 g/mol. Its IUPAC name is 3,9-bis[(2-tert-butyl-4-nonylcyclohexyl)oxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane.

Molecular Properties

Compound Name3,9-bis[(2-tert-butyl-4-nonylcyclohexyl)oxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
PubChem CID140560656
Molecular FormulaC43H82O6P2
Molecular Weight757.07 g/mol
Exact Mass756.56
IUPAC Name3,9-bis[(2-tert-butyl-4-nonylcyclohexyl)oxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
SMILESCCCCCCCCCC1CCC(OP2OCC3(CO2)COP(OC2CCC(CCCCCCCCC)CC2C(C)(C)C)OC3)C(C(C)(C)C)C1
InChIInChI=1S/C43H82O6P2/c1-9-11-13-15-17-19-21-23-35-25-27-39(37(29-35)41(3,4)5)48-50-44-31-43(32-45-50)33-46-51(47-34-43)49-40-28-26-36(30-38(40)42(6,7)8)24-22-20-18-16-14-12-10-2/h35-40H,9-34H2,1-8H3
InChIKeyFXDFUAPEBKUMIW-UHFFFAOYSA-N
XLogP14.50
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.07
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,4-dihexylcyclohexane
CID 22947938
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
octadecane;pentadecylcyclopropane
CID 173301851
tetradecane;undecylcyclopropane
CID 173215670
azane;hexylcyclopropane
CID 135322230
hexane;pentylcyclopropane
CID 159592467
1-tert-butyl-4-tetradecylcyclohexane
CID 71420445
(2R,4aR)-2-hexyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54489022
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
(6R,8aR)-2-butyl-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54310090

Frequently Asked Questions

What is the IUPAC name of 3,9-bis[(2-tert-butyl-4-nonylcyclohexyl)oxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
The IUPAC name of 3,9-bis[(2-tert-butyl-4-nonylcyclohexyl)oxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane (CID 140560656) is 3,9-bis[(2-tert-butyl-4-nonylcyclohexyl)oxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane.
What is the SMILES notation for 3,9-bis[(2-tert-butyl-4-nonylcyclohexyl)oxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
The canonical SMILES for 3,9-bis[(2-tert-butyl-4-nonylcyclohexyl)oxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane is CCCCCCCCCC1CCC(OP2OCC3(CO2)COP(OC2CCC(CCCCCCCCC)CC2C(C)(C)C)OC3)C(C(C)(C)C)C1.
What is the InChIKey of 3,9-bis[(2-tert-butyl-4-nonylcyclohexyl)oxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
The InChIKey is FXDFUAPEBKUMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H82O6P2/c1-9-11-13-15-17-19-21-23-35-25-27-39(37(29-35)41(3,4)5)48-50-44-31-43(32-45-50)33-46-51(47-34-43)49-40-28-26-36(30-38(40)42(6,7)8)24-22-20-18-16-14-12-10-2/h35-40H,9-34H2,1-8H3.
What are the key properties of 3,9-bis[(2-tert-butyl-4-nonylcyclohexyl)oxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
3,9-bis[(2-tert-butyl-4-nonylcyclohexyl)oxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane has a molecular weight of 757.07 g/mol, XLogP of 14.50, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-bis[(2-tert-butyl-4-nonylcyclohexyl)oxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane is sourced from PubChem (CID 140560656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).