1,1,2,2-tetrakis(2-octyldodecyl)cyclopentane

C85H170 — CID 18757645

IUPAC1,1,2,2-tetrakis(2-octyldodecyl)cyclopentane
SMILESCCCCCCCCCCC(CCCCCCCC)CC1(CC(CCCCCCCC)CCCCCCCCCC)CCCC1(CC(CCCCCCCC)CCCCCCCCCC)CC(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C85H170/c1-9-17-25-33-41-45-53-61-70-80(66-57-49-37-29-21-13-5)76-84(77-81(67-58-50-38-30-22-14-6)71-62-54-46-42-34-26-18-10-2)74-65-75-85(84,78-82(68-59-51-39-31-23-15-7)72-63-55-47-43-35-27-19-11-3)79-83(69-60-52-40-32-24-16-8)73-64-56-48-44-36-28-20-12-4/h80-83H,9-79H2,1-8H3
InChIKeyLHXJZBGYAMAQRZ-UHFFFAOYSA-N
MW1192.29 g/mol
LogP32.29
Rot. Bonds72

About 1,1,2,2-tetrakis(2-octyldodecyl)cyclopentane

1,1,2,2-tetrakis(2-octyldodecyl)cyclopentane (PubChem CID 18757645) has the molecular formula C85H170 and a molecular weight of 1192.29 g/mol. Its IUPAC name is 1,1,2,2-tetrakis(2-octyldodecyl)cyclopentane.

Molecular Properties

Compound Name1,1,2,2-tetrakis(2-octyldodecyl)cyclopentane
PubChem CID18757645
Molecular FormulaC85H170
Molecular Weight1192.29 g/mol
Exact Mass1191.33
IUPAC Name1,1,2,2-tetrakis(2-octyldodecyl)cyclopentane
SMILESCCCCCCCCCCC(CCCCCCCC)CC1(CC(CCCCCCCC)CCCCCCCCCC)CCCC1(CC(CCCCCCCC)CCCCCCCCCC)CC(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C85H170/c1-9-17-25-33-41-45-53-61-70-80(66-57-49-37-29-21-13-5)76-84(77-81(67-58-50-38-30-22-14-6)71-62-54-46-42-34-26-18-10-2)74-65-75-85(84,78-82(68-59-51-39-31-23-15-7)72-63-55-47-43-35-27-19-11-3)79-83(69-60-52-40-32-24-16-8)73-64-56-48-44-36-28-20-12-4/h80-83H,9-79H2,1-8H3
InChIKeyLHXJZBGYAMAQRZ-UHFFFAOYSA-N
XLogP32.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds72
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001192.29
LogP ≤ 532.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1,1,2,2-tetrakis(2-octyldodecyl)cyclopentane?
The IUPAC name of 1,1,2,2-tetrakis(2-octyldodecyl)cyclopentane (CID 18757645) is 1,1,2,2-tetrakis(2-octyldodecyl)cyclopentane.
What is the SMILES notation for 1,1,2,2-tetrakis(2-octyldodecyl)cyclopentane?
The canonical SMILES for 1,1,2,2-tetrakis(2-octyldodecyl)cyclopentane is CCCCCCCCCCC(CCCCCCCC)CC1(CC(CCCCCCCC)CCCCCCCCCC)CCCC1(CC(CCCCCCCC)CCCCCCCCCC)CC(CCCCCCCC)CCCCCCCCCC.
What is the InChIKey of 1,1,2,2-tetrakis(2-octyldodecyl)cyclopentane?
The InChIKey is LHXJZBGYAMAQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H170/c1-9-17-25-33-41-45-53-61-70-80(66-57-49-37-29-21-13-5)76-84(77-81(67-58-50-38-30-22-14-6)71-62-54-46-42-34-26-18-10-2)74-65-75-85(84,78-82(68-59-51-39-31-23-15-7)72-63-55-47-43-35-27-19-11-3)79-83(69-60-52-40-32-24-16-8)73-64-56-48-44-36-28-20-12-4/h80-83H,9-79H2,1-8H3.
What are the key properties of 1,1,2,2-tetrakis(2-octyldodecyl)cyclopentane?
1,1,2,2-tetrakis(2-octyldodecyl)cyclopentane has a molecular weight of 1192.29 g/mol, XLogP of 32.29, 72 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrakis(2-octyldodecyl)cyclopentane is sourced from PubChem (CID 18757645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).