3,9-bis(4-octadecylphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane

C55H92O4 — CID 139895760

IUPAC3,9-bis(4-octadecylphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
SMILESCCCCCCCCCCCCCCCCCCc1ccc(C2OCC3(CO2)COC(c2ccc(CCCCCCCCCCCCCCCCCC)cc2)OC3)cc1
InChIInChI=1S/C55H92O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-49-37-41-51(42-38-49)53-56-45-55(46-57-53)47-58-54(59-48-55)52-43-39-50(40-44-52)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-44,53-54H,3-36,45-48H2,1-2H3
InChIKeyMPNIDICTVWBYQQ-UHFFFAOYSA-N
MW817.34 g/mol
LogP17.07
Rot. Bonds36

About 3,9-bis(4-octadecylphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane

3,9-bis(4-octadecylphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane (PubChem CID 139895760) has the molecular formula C55H92O4 and a molecular weight of 817.34 g/mol. Its IUPAC name is 3,9-bis(4-octadecylphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane.

Molecular Properties

Compound Name3,9-bis(4-octadecylphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
PubChem CID139895760
Molecular FormulaC55H92O4
Molecular Weight817.34 g/mol
Exact Mass816.70
IUPAC Name3,9-bis(4-octadecylphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
SMILESCCCCCCCCCCCCCCCCCCc1ccc(C2OCC3(CO2)COC(c2ccc(CCCCCCCCCCCCCCCCCC)cc2)OC3)cc1
InChIInChI=1S/C55H92O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-49-37-41-51(42-38-49)53-56-45-55(46-57-53)47-58-54(59-48-55)52-43-39-50(40-44-52)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-44,53-54H,3-36,45-48H2,1-2H3
InChIKeyMPNIDICTVWBYQQ-UHFFFAOYSA-N
XLogP17.07
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.34
LogP ≤ 517.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-octyl-4-[3-(1-octylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]pyridin-1-ium
CID 86294160
1-dodecyl-4-[3-(1-dodecylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]pyridin-1-ium
CID 86294343
N-octadecyl-4-[3-[4-(octadecylcarbamoyl)phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]benzamide
CID 87119815
4-heptyl-2-(4-pentylphenyl)-1,3-dioxane
CID 23041428
3,6-bis(4-butylphenyl)-1,2,4,5-tetraoxane
CID 44573810
1-butyl-4-nonylbenzene
CID 59545302
1-[4-[3-(4-butylphenyl)-2,4,8-trioxaspiro[5.5]undecan-9-yl]phenyl]-4-methylpiperazine
CID 175611571
4-pentyl-2-(4-pentylphenyl)-1,3-dioxane
CID 23041374
2,5-bis(4-methylphenyl)-1,3-dioxane;1,4-bis(4-octylphenyl)piperazine
CID 91472105
5-methyl-2-(4-pentylphenyl)cyclohexan-1-one
CID 23041298
5-(4-butylphenyl)-2-phenyl-1,3-dioxane
CID 141451860
2-(4-isothiocyanatophenyl)-5-(4-pentylphenyl)-1,3-dioxane
CID 14149958

Frequently Asked Questions

What is the IUPAC name of 3,9-bis(4-octadecylphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane?
The IUPAC name of 3,9-bis(4-octadecylphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane (CID 139895760) is 3,9-bis(4-octadecylphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane.
What is the SMILES notation for 3,9-bis(4-octadecylphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane?
The canonical SMILES for 3,9-bis(4-octadecylphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane is CCCCCCCCCCCCCCCCCCc1ccc(C2OCC3(CO2)COC(c2ccc(CCCCCCCCCCCCCCCCCC)cc2)OC3)cc1.
What is the InChIKey of 3,9-bis(4-octadecylphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane?
The InChIKey is MPNIDICTVWBYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H92O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-49-37-41-51(42-38-49)53-56-45-55(46-57-53)47-58-54(59-48-55)52-43-39-50(40-44-52)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-44,53-54H,3-36,45-48H2,1-2H3.
What are the key properties of 3,9-bis(4-octadecylphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane?
3,9-bis(4-octadecylphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane has a molecular weight of 817.34 g/mol, XLogP of 17.07, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-bis(4-octadecylphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane is sourced from PubChem (CID 139895760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).