2,3,7,8,12,13,17,18-octa(nonyl)-5,10,15,28-tetraoxanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1(27),2,4(26),6(25),7,9(24),11(23),12,14(22),16(21),17,19-dodecaene

C96H152O4 — CID 10725156

IUPAC2,3,7,8,12,13,17,18-octa(nonyl)-5,10,15,28-tetraoxanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1(27),2,4(26),6(25),7,9(24),11(23),12,14(22),16(21),17,19-dodecaene
SMILESCCCCCCCCCc1c(CCCCCCCCC)c2oc3c(CCCCCCCCC)c(CCCCCCCCC)c4oc5c(CCCCCCCCC)c(CCCCCCCCC)c6oc7c(CCCCCCCCC)c(CCCCCCCCC)c8oc1c1c8c7c6c5c4c3c21
InChIInChI=1S/C96H152O4/c1-9-17-25-33-41-49-57-65-73-74(66-58-50-42-34-26-18-10-2)90-82-81-83-85-87-88-86-84(82)92(98-90)77(69-61-53-45-37-29-21-13-5)78(70-62-54-46-38-30-22-14-6)94(86)100-96(88)80(72-64-56-48-40-32-24-16-8)79(71-63-55-47-39-31-23-15-7)95(87)99-93(85)76(68-60-52-44-36-28-20-12-4)75(91(83)97-89(73)81)67-59-51-43-35-27-19-11-3/h9-72H2,1-8H3
InChIKeyWOYRWYZEJKSHTF-UHFFFAOYSA-N
MW1370.27 g/mol
LogP33.94
Rot. Bonds64

About 2,3,7,8,12,13,17,18-octa(nonyl)-5,10,15,28-tetraoxanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1(27),2,4(26),6(25),7,9(24),11(23),12,14(22),16(21),17,19-dodecaene

2,3,7,8,12,13,17,18-octa(nonyl)-5,10,15,28-tetraoxanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1(27),2,4(26),6(25),7,9(24),11(23),12,14(22),16(21),17,19-dodecaene (PubChem CID 10725156) has the molecular formula C96H152O4 and a molecular weight of 1370.27 g/mol. Its IUPAC name is 2,3,7,8,12,13,17,18-octa(nonyl)-5,10,15,28-tetraoxanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1(27),2,4(26),6(25),7,9(24),11(23),12,14(22),16(21),17,19-dodecaene.

Molecular Properties

Compound Name2,3,7,8,12,13,17,18-octa(nonyl)-5,10,15,28-tetraoxanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1(27),2,4(26),6(25),7,9(24),11(23),12,14(22),16(21),17,19-dodecaene
PubChem CID10725156
Molecular FormulaC96H152O4
Molecular Weight1370.27 g/mol
Exact Mass1369.17
IUPAC Name2,3,7,8,12,13,17,18-octa(nonyl)-5,10,15,28-tetraoxanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1(27),2,4(26),6(25),7,9(24),11(23),12,14(22),16(21),17,19-dodecaene
SMILESCCCCCCCCCc1c(CCCCCCCCC)c2oc3c(CCCCCCCCC)c(CCCCCCCCC)c4oc5c(CCCCCCCCC)c(CCCCCCCCC)c6oc7c(CCCCCCCCC)c(CCCCCCCCC)c8oc1c1c8c7c6c5c4c3c21
InChIInChI=1S/C96H152O4/c1-9-17-25-33-41-49-57-65-73-74(66-58-50-42-34-26-18-10-2)90-82-81-83-85-87-88-86-84(82)92(98-90)77(69-61-53-45-37-29-21-13-5)78(70-62-54-46-38-30-22-14-6)94(86)100-96(88)80(72-64-56-48-40-32-24-16-8)79(71-63-55-47-39-31-23-15-7)95(87)99-93(85)76(68-60-52-44-36-28-20-12-4)75(91(83)97-89(73)81)67-59-51-43-35-27-19-11-3/h9-72H2,1-8H3
InChIKeyWOYRWYZEJKSHTF-UHFFFAOYSA-N
XLogP33.94
TPSA52.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds64
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001370.27
LogP ≤ 533.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,3,7,8,12,13,17,18-octa(nonyl)-5,10,15,28-tetraoxanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1(27),2,4(26),6(25),7,9(24),11(23),12,14(22),16(21),17,19-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,7,8,12,13,17,18-octa(nonyl)-5,10,15,28-tetraoxanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1(27),2,4(26),6(25),7,9(24),11(23),12,14(22),16(21),17,19-dodecaene?
The IUPAC name of 2,3,7,8,12,13,17,18-octa(nonyl)-5,10,15,28-tetraoxanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1(27),2,4(26),6(25),7,9(24),11(23),12,14(22),16(21),17,19-dodecaene (CID 10725156) is 2,3,7,8,12,13,17,18-octa(nonyl)-5,10,15,28-tetraoxanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1(27),2,4(26),6(25),7,9(24),11(23),12,14(22),16(21),17,19-dodecaene.
What is the SMILES notation for 2,3,7,8,12,13,17,18-octa(nonyl)-5,10,15,28-tetraoxanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1(27),2,4(26),6(25),7,9(24),11(23),12,14(22),16(21),17,19-dodecaene?
The canonical SMILES for 2,3,7,8,12,13,17,18-octa(nonyl)-5,10,15,28-tetraoxanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1(27),2,4(26),6(25),7,9(24),11(23),12,14(22),16(21),17,19-dodecaene is CCCCCCCCCc1c(CCCCCCCCC)c2oc3c(CCCCCCCCC)c(CCCCCCCCC)c4oc5c(CCCCCCCCC)c(CCCCCCCCC)c6oc7c(CCCCCCCCC)c(CCCCCCCCC)c8oc1c1c8c7c6c5c4c3c21.
What is the InChIKey of 2,3,7,8,12,13,17,18-octa(nonyl)-5,10,15,28-tetraoxanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1(27),2,4(26),6(25),7,9(24),11(23),12,14(22),16(21),17,19-dodecaene?
The InChIKey is WOYRWYZEJKSHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H152O4/c1-9-17-25-33-41-49-57-65-73-74(66-58-50-42-34-26-18-10-2)90-82-81-83-85-87-88-86-84(82)92(98-90)77(69-61-53-45-37-29-21-13-5)78(70-62-54-46-38-30-22-14-6)94(86)100-96(88)80(72-64-56-48-40-32-24-16-8)79(71-63-55-47-39-31-23-15-7)95(87)99-93(85)76(68-60-52-44-36-28-20-12-4)75(91(83)97-89(73)81)67-59-51-43-35-27-19-11-3/h9-72H2,1-8H3.
What are the key properties of 2,3,7,8,12,13,17,18-octa(nonyl)-5,10,15,28-tetraoxanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1(27),2,4(26),6(25),7,9(24),11(23),12,14(22),16(21),17,19-dodecaene?
2,3,7,8,12,13,17,18-octa(nonyl)-5,10,15,28-tetraoxanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1(27),2,4(26),6(25),7,9(24),11(23),12,14(22),16(21),17,19-dodecaene has a molecular weight of 1370.27 g/mol, XLogP of 33.94, 64 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8,12,13,17,18-octa(nonyl)-5,10,15,28-tetraoxanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1(27),2,4(26),6(25),7,9(24),11(23),12,14(22),16(21),17,19-dodecaene is sourced from PubChem (CID 10725156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).