bis(tert-butylcyclopentane);cyclopentane;1,2-ditert-butylcyclopentane;propane

C42H88 — CID 162280179

IUPACbis(tert-butylcyclopentane);cyclopentane;1,2-ditert-butylcyclopentane;propane
SMILESC1CCCC1.CC(C)(C)C1CCCC1.CC(C)(C)C1CCCC1.CC(C)(C)C1CCCC1C(C)(C)C.CCC.CCC
InChIInChI=1S/C13H26.2C9H18.C5H10.2C3H8/c1-12(2,3)10-8-7-9-11(10)13(4,5)6;2*1-9(2,3)8-6-4-5-7-8;1-2-4-5-3-1;2*1-3-2/h10-11H,7-9H2,1-6H3;2*8H,4-7H2,1-3H3;1-5H2;2*3H2,1-2H3
InChIKeyPGNPRTNIFBWFJB-UHFFFAOYSA-N
MW593.17 g/mol
LogP15.72
Rot. Bonds

About bis(tert-butylcyclopentane);cyclopentane;1,2-ditert-butylcyclopentane;propane

bis(tert-butylcyclopentane);cyclopentane;1,2-ditert-butylcyclopentane;propane (PubChem CID 162280179) has the molecular formula C42H88 and a molecular weight of 593.17 g/mol. Its IUPAC name is bis(tert-butylcyclopentane);cyclopentane;1,2-ditert-butylcyclopentane;propane.

Molecular Properties

Compound Namebis(tert-butylcyclopentane);cyclopentane;1,2-ditert-butylcyclopentane;propane
PubChem CID162280179
Molecular FormulaC42H88
Molecular Weight593.17 g/mol
Exact Mass592.69
IUPAC Namebis(tert-butylcyclopentane);cyclopentane;1,2-ditert-butylcyclopentane;propane
SMILESC1CCCC1.CC(C)(C)C1CCCC1.CC(C)(C)C1CCCC1.CC(C)(C)C1CCCC1C(C)(C)C.CCC.CCC
InChIInChI=1S/C13H26.2C9H18.C5H10.2C3H8/c1-12(2,3)10-8-7-9-11(10)13(4,5)6;2*1-9(2,3)8-6-4-5-7-8;1-2-4-5-3-1;2*1-3-2/h10-11H,7-9H2,1-6H3;2*8H,4-7H2,1-3H3;1-5H2;2*3H2,1-2H3
InChIKeyPGNPRTNIFBWFJB-UHFFFAOYSA-N
XLogP15.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.17
LogP ≤ 515.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 167597631
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CID 164774831
1,2-ditert-butylcyclobutane;1,2-ditert-butylcyclohexane;1,3-ditert-butylcyclohexane;1,2-ditert-butylcyclopentane;1,2-ditert-butylcyclopropane
CID 161413124
tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopentane;tert-butylcyclopropane;ethane;methane
CID 160918064
1,4-ditert-butylcycloheptane
CID 58579546
tert-butylcyclopentane;tert-butylcyclopropane
CID 160905619
1,2-ditert-butylcyclobutane;1,2-ditert-butylcycloheptane;1,2-ditert-butylcyclohexane;1,2-ditert-butylcyclopentane;1,2-ditert-butylcyclopropane
CID 161041308
tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopentane;tert-butylcyclopropane;2,2-dimethylpropylcyclobutane;2,2-dimethylpropylcyclohexane;2,2-dimethylpropylcyclopentane;2,2-dimethylpropylcyclopropane
CID 161188745
6-tert-butylbicyclo[3.1.0]hexane;tert-butylcyclohexane
CID 163468164
tert-butylcyclohexane;4-tert-butyl-1-methylpiperidine
CID 162008931
1-tert-butyl-3-methylcyclohexane;propane
CID 177337386
1,3-ditert-butylcyclobutane;1,4-ditert-butylcycloheptane;1,3-ditert-butylcyclohexane;1,4-ditert-butylcyclohexane;1,3-ditert-butylcyclopentane;1,2-ditert-butylcyclopropane
CID 159836238

Frequently Asked Questions

What is the IUPAC name of bis(tert-butylcyclopentane);cyclopentane;1,2-ditert-butylcyclopentane;propane?
The IUPAC name of bis(tert-butylcyclopentane);cyclopentane;1,2-ditert-butylcyclopentane;propane (CID 162280179) is bis(tert-butylcyclopentane);cyclopentane;1,2-ditert-butylcyclopentane;propane.
What is the SMILES notation for bis(tert-butylcyclopentane);cyclopentane;1,2-ditert-butylcyclopentane;propane?
The canonical SMILES for bis(tert-butylcyclopentane);cyclopentane;1,2-ditert-butylcyclopentane;propane is C1CCCC1.CC(C)(C)C1CCCC1.CC(C)(C)C1CCCC1.CC(C)(C)C1CCCC1C(C)(C)C.CCC.CCC.
What is the InChIKey of bis(tert-butylcyclopentane);cyclopentane;1,2-ditert-butylcyclopentane;propane?
The InChIKey is PGNPRTNIFBWFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26.2C9H18.C5H10.2C3H8/c1-12(2,3)10-8-7-9-11(10)13(4,5)6;2*1-9(2,3)8-6-4-5-7-8;1-2-4-5-3-1;2*1-3-2/h10-11H,7-9H2,1-6H3;2*8H,4-7H2,1-3H3;1-5H2;2*3H2,1-2H3.
What are the key properties of bis(tert-butylcyclopentane);cyclopentane;1,2-ditert-butylcyclopentane;propane?
bis(tert-butylcyclopentane);cyclopentane;1,2-ditert-butylcyclopentane;propane has a molecular weight of 593.17 g/mol, XLogP of 15.72, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butylcyclopentane);cyclopentane;1,2-ditert-butylcyclopentane;propane is sourced from PubChem (CID 162280179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).