cyclopropane;icosane

C59H120 — CID 162221728

IUPACcyclopropane;icosane
SMILESC1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C20H42.13C3H6/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;13*1-2-3-1/h3-20H2,1-2H3;13*1-3H2
InChIKeyZUFDUPPBMQZPRZ-UHFFFAOYSA-N
MW829.61 g/mol
LogP23.26
Rot. Bonds17

About cyclopropane;icosane

cyclopropane;icosane (PubChem CID 162221728) has the molecular formula C59H120 and a molecular weight of 829.61 g/mol. Its IUPAC name is cyclopropane;icosane.

Molecular Properties

Compound Namecyclopropane;icosane
PubChem CID162221728
Molecular FormulaC59H120
Molecular Weight829.61 g/mol
Exact Mass828.94
IUPAC Namecyclopropane;icosane
SMILESC1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C20H42.13C3H6/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;13*1-2-3-1/h3-20H2,1-2H3;13*1-3H2
InChIKeyZUFDUPPBMQZPRZ-UHFFFAOYSA-N
XLogP23.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.61
LogP ≤ 523.26
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

cyclopropane;octadecane
CID 174865519
cyclobutane;ethane;hexane
CID 143857678
alumane;cyclohexane;hexane
CID 175455201
butane;cyclooctane;molecular iodine;nonane
CID 162136863
cyclobutane;ethane;hexane;propane
CID 142383161
CID 161246447
CID 161246447
hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
decane;heptane
CID 159049036
henoctacontane
CID 22086342

Frequently Asked Questions

What is the IUPAC name of cyclopropane;icosane?
The IUPAC name of cyclopropane;icosane (CID 162221728) is cyclopropane;icosane.
What is the SMILES notation for cyclopropane;icosane?
The canonical SMILES for cyclopropane;icosane is C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of cyclopropane;icosane?
The InChIKey is ZUFDUPPBMQZPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42.13C3H6/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;13*1-2-3-1/h3-20H2,1-2H3;13*1-3H2.
What are the key properties of cyclopropane;icosane?
cyclopropane;icosane has a molecular weight of 829.61 g/mol, XLogP of 23.26, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;icosane is sourced from PubChem (CID 162221728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).