5,11,17,23-tetra(undecyl)-2,8,14,20-tetraoxapentacyclo[19.3.1.13,7.19,13.115,19]octacosane

C68H128O4 — CID 134064258

IUPAC5,11,17,23-tetra(undecyl)-2,8,14,20-tetraoxapentacyclo[19.3.1.13,7.19,13.115,19]octacosane
SMILESCCCCCCCCCCCC1CC2CC(C1)OC1CC(CCCCCCCCCCC)CC(C1)OC1CC(CCCCCCCCCCC)CC(C1)OC1CC(CCCCCCCCCCC)CC(C1)O2
InChIInChI=1S/C68H128O4/c1-5-9-13-17-21-25-29-33-37-41-57-45-61-53-62(46-57)70-64-48-59(43-39-35-31-27-23-19-15-11-7-3)50-66(55-64)72-68-52-60(44-40-36-32-28-24-20-16-12-8-4)51-67(56-68)71-65-49-58(47-63(54-65)69-61)42-38-34-30-26-22-18-14-10-6-2/h57-68H,5-56H2,1-4H3
InChIKeyZXVLANQBRPBTEE-UHFFFAOYSA-N
MW1009.77 g/mol
LogP21.90
Rot. Bonds40

About 5,11,17,23-tetra(undecyl)-2,8,14,20-tetraoxapentacyclo[19.3.1.13,7.19,13.115,19]octacosane

5,11,17,23-tetra(undecyl)-2,8,14,20-tetraoxapentacyclo[19.3.1.13,7.19,13.115,19]octacosane (PubChem CID 134064258) has the molecular formula C68H128O4 and a molecular weight of 1009.77 g/mol. Its IUPAC name is 5,11,17,23-tetra(undecyl)-2,8,14,20-tetraoxapentacyclo[19.3.1.13,7.19,13.115,19]octacosane.

Molecular Properties

Compound Name5,11,17,23-tetra(undecyl)-2,8,14,20-tetraoxapentacyclo[19.3.1.13,7.19,13.115,19]octacosane
PubChem CID134064258
Molecular FormulaC68H128O4
Molecular Weight1009.77 g/mol
Exact Mass1008.98
IUPAC Name5,11,17,23-tetra(undecyl)-2,8,14,20-tetraoxapentacyclo[19.3.1.13,7.19,13.115,19]octacosane
SMILESCCCCCCCCCCCC1CC2CC(C1)OC1CC(CCCCCCCCCCC)CC(C1)OC1CC(CCCCCCCCCCC)CC(C1)OC1CC(CCCCCCCCCCC)CC(C1)O2
InChIInChI=1S/C68H128O4/c1-5-9-13-17-21-25-29-33-37-41-57-45-61-53-62(46-57)70-64-48-59(43-39-35-31-27-23-19-15-11-7-3)50-66(55-64)72-68-52-60(44-40-36-32-28-24-20-16-12-8-4)51-67(56-68)71-65-49-58(47-63(54-65)69-61)42-38-34-30-26-22-18-14-10-6-2/h57-68H,5-56H2,1-4H3
InChIKeyZXVLANQBRPBTEE-UHFFFAOYSA-N
XLogP21.90
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.77
LogP ≤ 521.90
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

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CID 142241638
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CID 123560684
octadecane;pentadecylcyclopropane
CID 173301851
tetradecane;undecylcyclopropane
CID 173215670
azane;hexylcyclopropane
CID 135322230
1,3-diheptylcyclohexane
CID 19973333
hexane;pentylcyclopropane
CID 159592467
3-octylcyclobutane-1-carboxylic acid
CID 19430953
(2R,4aR)-2-hexyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54489022
3,4-dioctadecyl-7-oxabicyclo[4.1.0]heptane
CID 88774683
2-heptyl-4-methyloxetane
CID 174470649

Frequently Asked Questions

What is the IUPAC name of 5,11,17,23-tetra(undecyl)-2,8,14,20-tetraoxapentacyclo[19.3.1.13,7.19,13.115,19]octacosane?
The IUPAC name of 5,11,17,23-tetra(undecyl)-2,8,14,20-tetraoxapentacyclo[19.3.1.13,7.19,13.115,19]octacosane (CID 134064258) is 5,11,17,23-tetra(undecyl)-2,8,14,20-tetraoxapentacyclo[19.3.1.13,7.19,13.115,19]octacosane.
What is the SMILES notation for 5,11,17,23-tetra(undecyl)-2,8,14,20-tetraoxapentacyclo[19.3.1.13,7.19,13.115,19]octacosane?
The canonical SMILES for 5,11,17,23-tetra(undecyl)-2,8,14,20-tetraoxapentacyclo[19.3.1.13,7.19,13.115,19]octacosane is CCCCCCCCCCCC1CC2CC(C1)OC1CC(CCCCCCCCCCC)CC(C1)OC1CC(CCCCCCCCCCC)CC(C1)OC1CC(CCCCCCCCCCC)CC(C1)O2.
What is the InChIKey of 5,11,17,23-tetra(undecyl)-2,8,14,20-tetraoxapentacyclo[19.3.1.13,7.19,13.115,19]octacosane?
The InChIKey is ZXVLANQBRPBTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H128O4/c1-5-9-13-17-21-25-29-33-37-41-57-45-61-53-62(46-57)70-64-48-59(43-39-35-31-27-23-19-15-11-7-3)50-66(55-64)72-68-52-60(44-40-36-32-28-24-20-16-12-8-4)51-67(56-68)71-65-49-58(47-63(54-65)69-61)42-38-34-30-26-22-18-14-10-6-2/h57-68H,5-56H2,1-4H3.
What are the key properties of 5,11,17,23-tetra(undecyl)-2,8,14,20-tetraoxapentacyclo[19.3.1.13,7.19,13.115,19]octacosane?
5,11,17,23-tetra(undecyl)-2,8,14,20-tetraoxapentacyclo[19.3.1.13,7.19,13.115,19]octacosane has a molecular weight of 1009.77 g/mol, XLogP of 21.90, 40 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23-tetra(undecyl)-2,8,14,20-tetraoxapentacyclo[19.3.1.13,7.19,13.115,19]octacosane is sourced from PubChem (CID 134064258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).