1,1,2-tri(nonyl)cyclopentane

C32H64 — CID 22568573

IUPAC1,1,2-tri(nonyl)cyclopentane
SMILESCCCCCCCCCC1CCCC1(CCCCCCCCC)CCCCCCCCC
InChIInChI=1S/C32H64/c1-4-7-10-13-16-19-22-26-31-27-25-30-32(31,28-23-20-17-14-11-8-5-2)29-24-21-18-15-12-9-6-3/h31H,4-30H2,1-3H3
InChIKeyXDADYXNFPIBPRW-UHFFFAOYSA-N
MW448.86 g/mol
LogP12.19
Rot. Bonds24

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

1,1,2-tri(nonyl)cyclopentane (PubChem CID 22568573) has the molecular formula C32H64 and a molecular weight of 448.86 g/mol. Its IUPAC name is 1,1,2-tri(nonyl)cyclopentane.

Molecular Properties

Compound Name1,1,2-tri(nonyl)cyclopentane
PubChem CID22568573
Molecular FormulaC32H64
Molecular Weight448.86 g/mol
Exact Mass448.50
IUPAC Name1,1,2-tri(nonyl)cyclopentane
SMILESCCCCCCCCCC1CCCC1(CCCCCCCCC)CCCCCCCCC
InChIInChI=1S/C32H64/c1-4-7-10-13-16-19-22-26-31-27-25-30-32(31,28-23-20-17-14-11-8-5-2)29-24-21-18-15-12-9-6-3/h31H,4-30H2,1-3H3
InChIKeyXDADYXNFPIBPRW-UHFFFAOYSA-N
XLogP12.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.86
LogP ≤ 512.19
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(nonyl)cyclopentane?
The IUPAC name of 1,1,2-tri(nonyl)cyclopentane (CID 22568573) is 1,1,2-tri(nonyl)cyclopentane.
What is the SMILES notation for 1,1,2-tri(nonyl)cyclopentane?
The canonical SMILES for 1,1,2-tri(nonyl)cyclopentane is CCCCCCCCCC1CCCC1(CCCCCCCCC)CCCCCCCCC.
What is the InChIKey of 1,1,2-tri(nonyl)cyclopentane?
The InChIKey is XDADYXNFPIBPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64/c1-4-7-10-13-16-19-22-26-31-27-25-30-32(31,28-23-20-17-14-11-8-5-2)29-24-21-18-15-12-9-6-3/h31H,4-30H2,1-3H3.
What are the key properties of 1,1,2-tri(nonyl)cyclopentane?
1,1,2-tri(nonyl)cyclopentane has a molecular weight of 448.86 g/mol, XLogP of 12.19, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-tri(nonyl)cyclopentane is sourced from PubChem (CID 22568573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).