1,1,2,2-tetra(undecyl)cyclopentane

C49H98 — CID 18757655

IUPAC1,1,2,2-tetra(undecyl)cyclopentane
SMILESCCCCCCCCCCCC1(CCCCCCCCCCC)CCCC1(CCCCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C49H98/c1-5-9-13-17-21-25-29-33-37-42-48(43-38-34-30-26-22-18-14-10-6-2)46-41-47-49(48,44-39-35-31-27-23-19-15-11-7-3)45-40-36-32-28-24-20-16-12-8-4/h5-47H2,1-4H3
InChIKeyNGAPPIBMYCXPSP-UHFFFAOYSA-N
MW687.32 g/mol
LogP18.83
Rot. Bonds40

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

1,1,2,2-tetra(undecyl)cyclopentane (PubChem CID 18757655) has the molecular formula C49H98 and a molecular weight of 687.32 g/mol. Its IUPAC name is 1,1,2,2-tetra(undecyl)cyclopentane.

Molecular Properties

Compound Name1,1,2,2-tetra(undecyl)cyclopentane
PubChem CID18757655
Molecular FormulaC49H98
Molecular Weight687.32 g/mol
Exact Mass686.77
IUPAC Name1,1,2,2-tetra(undecyl)cyclopentane
SMILESCCCCCCCCCCCC1(CCCCCCCCCCC)CCCC1(CCCCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C49H98/c1-5-9-13-17-21-25-29-33-37-42-48(43-38-34-30-26-22-18-14-10-6-2)46-41-47-49(48,44-39-35-31-27-23-19-15-11-7-3)45-40-36-32-28-24-20-16-12-8-4/h5-47H2,1-4H3
InChIKeyNGAPPIBMYCXPSP-UHFFFAOYSA-N
XLogP18.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.32
LogP ≤ 518.83
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

1,1,2,2-tetra(pentadecyl)cyclohexane
CID 175058240
4,4-dipentyl-1,2-dioxaspiro[2.5]octane
CID 142683527
1,1-dioctylcyclopentane
CID 54295272
1,1-dihexadecylcyclopentane
CID 141255150
1,1-di(nonyl)cyclopentane
CID 154318487
N-[(1-octylcyclobutyl)methyl]ethanamine
CID 65194537
1-chloro-1-hexylcyclohexane
CID 57072771
1-methyl-1-undecylcyclohexane
CID 86137257
cyclopropane;icosane
CID 162221728
cyclopropane;octadecane
CID 174865519
3-[1,2,2-tris(2-octyldodecyl)cyclopentyl]propan-1-amine
CID 18757676
1-hexyl-2,2-dimethylcyclopentan-1-amine
CID 79857458

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetra(undecyl)cyclopentane?
The IUPAC name of 1,1,2,2-tetra(undecyl)cyclopentane (CID 18757655) is 1,1,2,2-tetra(undecyl)cyclopentane.
What is the SMILES notation for 1,1,2,2-tetra(undecyl)cyclopentane?
The canonical SMILES for 1,1,2,2-tetra(undecyl)cyclopentane is CCCCCCCCCCCC1(CCCCCCCCCCC)CCCC1(CCCCCCCCCCC)CCCCCCCCCCC.
What is the InChIKey of 1,1,2,2-tetra(undecyl)cyclopentane?
The InChIKey is NGAPPIBMYCXPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H98/c1-5-9-13-17-21-25-29-33-37-42-48(43-38-34-30-26-22-18-14-10-6-2)46-41-47-49(48,44-39-35-31-27-23-19-15-11-7-3)45-40-36-32-28-24-20-16-12-8-4/h5-47H2,1-4H3.
What are the key properties of 1,1,2,2-tetra(undecyl)cyclopentane?
1,1,2,2-tetra(undecyl)cyclopentane has a molecular weight of 687.32 g/mol, XLogP of 18.83, 40 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetra(undecyl)cyclopentane is sourced from PubChem (CID 18757655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).