cyclobutane;cyclopropane;methylcyclobutane

C84H168 — CID 157419563

IUPACcyclobutane;cyclopropane;methylcyclobutane
SMILESC1CC1.C1CC1.C1CCC1.C1CCC1.C1CCC1.C1CCC1.C1CCC1.C1CCC1.C1CCC1.C1CCC1.C1CCC1.C1CCC1.C1CCC1.C1CCC1.CC1CCC1.CC1CCC1.CC1CCC1.CC1CCC1.CC1CCC1.CC1CCC1
InChIInChI=1S/6C5H10.12C4H8.2C3H6/c6*1-5-3-2-4-5;12*1-2-4-3-1;2*1-2-3-1/h6*5H,2-4H2,1H3;12*1-4H2;2*1-3H2
InChIKeyBPGAXIPEMBKSJW-UHFFFAOYSA-N
MW1178.27 g/mol
LogP31.90
Rot. Bonds

About cyclobutane;cyclopropane;methylcyclobutane

cyclobutane;cyclopropane;methylcyclobutane (PubChem CID 157419563) has the molecular formula C84H168 and a molecular weight of 1178.27 g/mol. Its IUPAC name is cyclobutane;cyclopropane;methylcyclobutane.

Molecular Properties

Compound Namecyclobutane;cyclopropane;methylcyclobutane
PubChem CID157419563
Molecular FormulaC84H168
Molecular Weight1178.27 g/mol
Exact Mass1177.31
IUPAC Namecyclobutane;cyclopropane;methylcyclobutane
SMILESC1CC1.C1CC1.C1CCC1.C1CCC1.C1CCC1.C1CCC1.C1CCC1.C1CCC1.C1CCC1.C1CCC1.C1CCC1.C1CCC1.C1CCC1.C1CCC1.CC1CCC1.CC1CCC1.CC1CCC1.CC1CCC1.CC1CCC1.CC1CCC1
InChIInChI=1S/6C5H10.12C4H8.2C3H6/c6*1-5-3-2-4-5;12*1-2-4-3-1;2*1-2-3-1/h6*5H,2-4H2,1H3;12*1-4H2;2*1-3H2
InChIKeyBPGAXIPEMBKSJW-UHFFFAOYSA-N
XLogP31.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001178.27
LogP ≤ 531.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 158121682
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CID 159112389
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1,6-dimethylcycloundecane
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CID 160836928
1,4-dimethylcycloheptane;1,4-dimethylcyclohexane;methane;methylcyclohexane
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CID 174461507
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Frequently Asked Questions

What is the IUPAC name of cyclobutane;cyclopropane;methylcyclobutane?
The IUPAC name of cyclobutane;cyclopropane;methylcyclobutane (CID 157419563) is cyclobutane;cyclopropane;methylcyclobutane.
What is the SMILES notation for cyclobutane;cyclopropane;methylcyclobutane?
The canonical SMILES for cyclobutane;cyclopropane;methylcyclobutane is C1CC1.C1CC1.C1CCC1.C1CCC1.C1CCC1.C1CCC1.C1CCC1.C1CCC1.C1CCC1.C1CCC1.C1CCC1.C1CCC1.C1CCC1.C1CCC1.CC1CCC1.CC1CCC1.CC1CCC1.CC1CCC1.CC1CCC1.CC1CCC1.
What is the InChIKey of cyclobutane;cyclopropane;methylcyclobutane?
The InChIKey is BPGAXIPEMBKSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/6C5H10.12C4H8.2C3H6/c6*1-5-3-2-4-5;12*1-2-4-3-1;2*1-2-3-1/h6*5H,2-4H2,1H3;12*1-4H2;2*1-3H2.
What are the key properties of cyclobutane;cyclopropane;methylcyclobutane?
cyclobutane;cyclopropane;methylcyclobutane has a molecular weight of 1178.27 g/mol, XLogP of 31.90, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutane;cyclopropane;methylcyclobutane is sourced from PubChem (CID 157419563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).