1,1,2-tri(tridecyl)cyclopentane

C44H88 — CID 18757648

IUPAC1,1,2-tri(tridecyl)cyclopentane
SMILESCCCCCCCCCCCCCC1CCCC1(CCCCCCCCCCCCC)CCCCCCCCCCCCC
InChIInChI=1S/C44H88/c1-4-7-10-13-16-19-22-25-28-31-34-38-43-39-37-42-44(43,40-35-32-29-26-23-20-17-14-11-8-5-2)41-36-33-30-27-24-21-18-15-12-9-6-3/h43H,4-42H2,1-3H3
InChIKeyQLEMXWDTFQVRAL-UHFFFAOYSA-N
MW617.19 g/mol
LogP16.88
Rot. Bonds36

About 1,1,2-tri(tridecyl)cyclopentane

1,1,2-tri(tridecyl)cyclopentane (PubChem CID 18757648) has the molecular formula C44H88 and a molecular weight of 617.19 g/mol. Its IUPAC name is 1,1,2-tri(tridecyl)cyclopentane.

Molecular Properties

Compound Name1,1,2-tri(tridecyl)cyclopentane
PubChem CID18757648
Molecular FormulaC44H88
Molecular Weight617.19 g/mol
Exact Mass616.69
IUPAC Name1,1,2-tri(tridecyl)cyclopentane
SMILESCCCCCCCCCCCCCC1CCCC1(CCCCCCCCCCCCC)CCCCCCCCCCCCC
InChIInChI=1S/C44H88/c1-4-7-10-13-16-19-22-25-28-31-34-38-43-39-37-42-44(43,40-35-32-29-26-23-20-17-14-11-8-5-2)41-36-33-30-27-24-21-18-15-12-9-6-3/h43H,4-42H2,1-3H3
InChIKeyQLEMXWDTFQVRAL-UHFFFAOYSA-N
XLogP16.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.19
LogP ≤ 516.88
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-tri(tridecyl)cyclopentane?
The IUPAC name of 1,1,2-tri(tridecyl)cyclopentane (CID 18757648) is 1,1,2-tri(tridecyl)cyclopentane.
What is the SMILES notation for 1,1,2-tri(tridecyl)cyclopentane?
The canonical SMILES for 1,1,2-tri(tridecyl)cyclopentane is CCCCCCCCCCCCCC1CCCC1(CCCCCCCCCCCCC)CCCCCCCCCCCCC.
What is the InChIKey of 1,1,2-tri(tridecyl)cyclopentane?
The InChIKey is QLEMXWDTFQVRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H88/c1-4-7-10-13-16-19-22-25-28-31-34-38-43-39-37-42-44(43,40-35-32-29-26-23-20-17-14-11-8-5-2)41-36-33-30-27-24-21-18-15-12-9-6-3/h43H,4-42H2,1-3H3.
What are the key properties of 1,1,2-tri(tridecyl)cyclopentane?
1,1,2-tri(tridecyl)cyclopentane has a molecular weight of 617.19 g/mol, XLogP of 16.88, 36 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-tri(tridecyl)cyclopentane is sourced from PubChem (CID 18757648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).