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

C65H130 — CID 18757665

IUPAC1,1,2-tris(2-octyldodecyl)cyclopentane
SMILESCCCCCCCCCCC(CCCCCCCC)CC1CCCC1(CC(CCCCCCCC)CCCCCCCCCC)CC(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C65H130/c1-7-13-19-25-31-34-40-44-51-61(50-43-37-28-22-16-10-4)58-64-56-49-57-65(64,59-62(52-45-38-29-23-17-11-5)54-47-41-35-32-26-20-14-8-2)60-63(53-46-39-30-24-18-12-6)55-48-42-36-33-27-21-15-9-3/h61-64H,7-60H2,1-6H3
InChIKeyOENUPTUJRRJBRI-UHFFFAOYSA-N
MW911.75 g/mol
LogP24.64
Rot. Bonds54

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

1,1,2-tris(2-octyldodecyl)cyclopentane (PubChem CID 18757665) has the molecular formula C65H130 and a molecular weight of 911.75 g/mol. Its IUPAC name is 1,1,2-tris(2-octyldodecyl)cyclopentane.

Molecular Properties

Compound Name1,1,2-tris(2-octyldodecyl)cyclopentane
PubChem CID18757665
Molecular FormulaC65H130
Molecular Weight911.75 g/mol
Exact Mass911.02
IUPAC Name1,1,2-tris(2-octyldodecyl)cyclopentane
SMILESCCCCCCCCCCC(CCCCCCCC)CC1CCCC1(CC(CCCCCCCC)CCCCCCCCCC)CC(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C65H130/c1-7-13-19-25-31-34-40-44-51-61(50-43-37-28-22-16-10-4)58-64-56-49-57-65(64,59-62(52-45-38-29-23-17-11-5)54-47-41-35-32-26-20-14-8-2)60-63(53-46-39-30-24-18-12-6)55-48-42-36-33-27-21-15-9-3/h61-64H,7-60H2,1-6H3
InChIKeyOENUPTUJRRJBRI-UHFFFAOYSA-N
XLogP24.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds54
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.75
LogP ≤ 524.64
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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Related Compounds

2-Ethyl-1,1-dimethylcyclopentane
CID 41123
(1R,2S)-1-heptyl-2-octylcyclopentane
CID 107873
1,1,2-Trimethylcyclopentane
CID 35367
Cyclopentane, bis(2-octyldodecyl)-
CID 18757664
11-Cyclopentylheneicosane
CID 23170
2,2,4,15,17,17-Hexamethyl-7,12-bis(3,5,5-trimethylhexyl)octadecane
CID 41453
Cyclopentane, 1,2,4-tris(2-octyldodecyl)-
CID 44145923
2,2,3-Trimethylheptadecane
CID 180671
2,5,5,6,6,9-Hexamethyldecane
CID 13978127
Prostane
CID 5460752
2,2,3,3,4-Pentamethylpentacosane
CID 19835663
1-Heptyl-2-octylcyclopentane
CID 21961125

Frequently Asked Questions

What is the IUPAC name of 1,1,2-tris(2-octyldodecyl)cyclopentane?
The IUPAC name of 1,1,2-tris(2-octyldodecyl)cyclopentane (CID 18757665) is 1,1,2-tris(2-octyldodecyl)cyclopentane.
What is the SMILES notation for 1,1,2-tris(2-octyldodecyl)cyclopentane?
The canonical SMILES for 1,1,2-tris(2-octyldodecyl)cyclopentane is CCCCCCCCCCC(CCCCCCCC)CC1CCCC1(CC(CCCCCCCC)CCCCCCCCCC)CC(CCCCCCCC)CCCCCCCCCC.
What is the InChIKey of 1,1,2-tris(2-octyldodecyl)cyclopentane?
The InChIKey is OENUPTUJRRJBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H130/c1-7-13-19-25-31-34-40-44-51-61(50-43-37-28-22-16-10-4)58-64-56-49-57-65(64,59-62(52-45-38-29-23-17-11-5)54-47-41-35-32-26-20-14-8-2)60-63(53-46-39-30-24-18-12-6)55-48-42-36-33-27-21-15-9-3/h61-64H,7-60H2,1-6H3.
What are the key properties of 1,1,2-tris(2-octyldodecyl)cyclopentane?
1,1,2-tris(2-octyldodecyl)cyclopentane has a molecular weight of 911.75 g/mol, XLogP of 24.64, 54 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-tris(2-octyldodecyl)cyclopentane is sourced from PubChem (CID 18757665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).