1,1,2-tri(undecyl)cyclopentane

C38H76 — CID 18757657

IUPAC1,1,2-tri(undecyl)cyclopentane
SMILESCCCCCCCCCCCC1CCCC1(CCCCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C38H76/c1-4-7-10-13-16-19-22-25-28-32-37-33-31-36-38(37,34-29-26-23-20-17-14-11-8-5-2)35-30-27-24-21-18-15-12-9-6-3/h37H,4-36H2,1-3H3
InChIKeyCTUYWJDAFFJIOB-UHFFFAOYSA-N
MW533.03 g/mol
LogP14.54
Rot. Bonds30

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

1,1,2-tri(undecyl)cyclopentane (PubChem CID 18757657) has the molecular formula C38H76 and a molecular weight of 533.03 g/mol. Its IUPAC name is 1,1,2-tri(undecyl)cyclopentane.

Molecular Properties

Compound Name1,1,2-tri(undecyl)cyclopentane
PubChem CID18757657
Molecular FormulaC38H76
Molecular Weight533.03 g/mol
Exact Mass532.59
IUPAC Name1,1,2-tri(undecyl)cyclopentane
SMILESCCCCCCCCCCCC1CCCC1(CCCCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C38H76/c1-4-7-10-13-16-19-22-25-28-32-37-33-31-36-38(37,34-29-26-23-20-17-14-11-8-5-2)35-30-27-24-21-18-15-12-9-6-3/h37H,4-36H2,1-3H3
InChIKeyCTUYWJDAFFJIOB-UHFFFAOYSA-N
XLogP14.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.03
LogP ≤ 514.54
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(undecyl)cyclopentane?
The IUPAC name of 1,1,2-tri(undecyl)cyclopentane (CID 18757657) is 1,1,2-tri(undecyl)cyclopentane.
What is the SMILES notation for 1,1,2-tri(undecyl)cyclopentane?
The canonical SMILES for 1,1,2-tri(undecyl)cyclopentane is CCCCCCCCCCCC1CCCC1(CCCCCCCCCCC)CCCCCCCCCCC.
What is the InChIKey of 1,1,2-tri(undecyl)cyclopentane?
The InChIKey is CTUYWJDAFFJIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H76/c1-4-7-10-13-16-19-22-25-28-32-37-33-31-36-38(37,34-29-26-23-20-17-14-11-8-5-2)35-30-27-24-21-18-15-12-9-6-3/h37H,4-36H2,1-3H3.
What are the key properties of 1,1,2-tri(undecyl)cyclopentane?
1,1,2-tri(undecyl)cyclopentane has a molecular weight of 533.03 g/mol, XLogP of 14.54, 30 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-tri(undecyl)cyclopentane is sourced from PubChem (CID 18757657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).