4,4-di(propan-2-yl)azepane;2,2-di(propan-2-yl)oxane;3,3-di(propan-2-yl)oxane;4,4-di(propan-2-yl)oxane;2,2-di(propan-2-yl)piperidine;3,3-di(propan-2-yl)piperidine;2,2-di(propan-2-yl)thiane;3,3-di(propan-2-yl)thiane;4,4-di(propan-2-yl)thiane;ethane

C118H257N3O3S3 — CID 159996295

IUPAC4,4-di(propan-2-yl)azepane;2,2-di(propan-2-yl)oxane;3,3-di(propan-2-yl)oxane;4,4-di(propan-2-yl)oxane;2,2-di(propan-2-yl)piperidine;3,3-di(propan-2-yl)piperidine;2,2-di(propan-2-yl)thiane;3,3-di(propan-2-yl)thiane;4,4-di(propan-2-yl)thiane;ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C1(C(C)C)CCCCN1.CC(C)C1(C(C)C)CCCCO1.CC(C)C1(C(C)C)CCCCS1.CC(C)C1(C(C)C)CCCNC1.CC(C)C1(C(C)C)CCCNCC1.CC(C)C1(C(C)C)CCCOC1.CC(C)C1(C(C)C)CCCSC1.CC(C)C1(C(C)C)CCOCC1.CC(C)C1(C(C)C)CCSCC1
InChIInChI=1S/C12H25N.2C11H23N.3C11H22O.3C11H22S.9C2H6/c1-10(2)12(11(3)4)6-5-8-13-9-7-12;1-9(2)11(10(3)4)6-5-7-12-8-11;1-9(2)11(10(3)4)7-5-6-8-12-11;1-9(2)11(10(3)4)5-7-12-8-6-11;1-9(2)11(10(3)4)6-5-7-12-8-11;1-9(2)11(10(3)4)7-5-6-8-12-11;1-9(2)11(10(3)4)5-7-12-8-6-11;1-9(2)11(10(3)4)6-5-7-12-8-11;1-9(2)11(10(3)4)7-5-6-8-12-11;9*1-2/h10-11,13H,5-9H2,1-4H3;2*9-10,12H,5-8H2,1-4H3;6*9-10H,5-8H2,1-4H3;9*1-2H3
InChIKeyOHOUVMITKLYRRN-UHFFFAOYSA-N
MW1862.57 g/mol
LogP38.78
Rot. Bonds18

About 4,4-di(propan-2-yl)azepane;2,2-di(propan-2-yl)oxane;3,3-di(propan-2-yl)oxane;4,4-di(propan-2-yl)oxane;2,2-di(propan-2-yl)piperidine;3,3-di(propan-2-yl)piperidine;2,2-di(propan-2-yl)thiane;3,3-di(propan-2-yl)thiane;4,4-di(propan-2-yl)thiane;ethane

4,4-di(propan-2-yl)azepane;2,2-di(propan-2-yl)oxane;3,3-di(propan-2-yl)oxane;4,4-di(propan-2-yl)oxane;2,2-di(propan-2-yl)piperidine;3,3-di(propan-2-yl)piperidine;2,2-di(propan-2-yl)thiane;3,3-di(propan-2-yl)thiane;4,4-di(propan-2-yl)thiane;ethane (PubChem CID 159996295) has the molecular formula C118H257N3O3S3 and a molecular weight of 1862.57 g/mol. Its IUPAC name is 4,4-di(propan-2-yl)azepane;2,2-di(propan-2-yl)oxane;3,3-di(propan-2-yl)oxane;4,4-di(propan-2-yl)oxane;2,2-di(propan-2-yl)piperidine;3,3-di(propan-2-yl)piperidine;2,2-di(propan-2-yl)thiane;3,3-di(propan-2-yl)thiane;4,4-di(propan-2-yl)thiane;ethane.

Molecular Properties

Compound Name4,4-di(propan-2-yl)azepane;2,2-di(propan-2-yl)oxane;3,3-di(propan-2-yl)oxane;4,4-di(propan-2-yl)oxane;2,2-di(propan-2-yl)piperidine;3,3-di(propan-2-yl)piperidine;2,2-di(propan-2-yl)thiane;3,3-di(propan-2-yl)thiane;4,4-di(propan-2-yl)thiane;ethane
PubChem CID159996295
Molecular FormulaC118H257N3O3S3
Molecular Weight1862.57 g/mol
Exact Mass1860.92
IUPAC Name4,4-di(propan-2-yl)azepane;2,2-di(propan-2-yl)oxane;3,3-di(propan-2-yl)oxane;4,4-di(propan-2-yl)oxane;2,2-di(propan-2-yl)piperidine;3,3-di(propan-2-yl)piperidine;2,2-di(propan-2-yl)thiane;3,3-di(propan-2-yl)thiane;4,4-di(propan-2-yl)thiane;ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C1(C(C)C)CCCCN1.CC(C)C1(C(C)C)CCCCO1.CC(C)C1(C(C)C)CCCCS1.CC(C)C1(C(C)C)CCCNC1.CC(C)C1(C(C)C)CCCNCC1.CC(C)C1(C(C)C)CCCOC1.CC(C)C1(C(C)C)CCCSC1.CC(C)C1(C(C)C)CCOCC1.CC(C)C1(C(C)C)CCSCC1
InChIInChI=1S/C12H25N.2C11H23N.3C11H22O.3C11H22S.9C2H6/c1-10(2)12(11(3)4)6-5-8-13-9-7-12;1-9(2)11(10(3)4)6-5-7-12-8-11;1-9(2)11(10(3)4)7-5-6-8-12-11;1-9(2)11(10(3)4)5-7-12-8-6-11;1-9(2)11(10(3)4)6-5-7-12-8-11;1-9(2)11(10(3)4)7-5-6-8-12-11;1-9(2)11(10(3)4)5-7-12-8-6-11;1-9(2)11(10(3)4)6-5-7-12-8-11;1-9(2)11(10(3)4)7-5-6-8-12-11;9*1-2/h10-11,13H,5-9H2,1-4H3;2*9-10,12H,5-8H2,1-4H3;6*9-10H,5-8H2,1-4H3;9*1-2H3
InChIKeyOHOUVMITKLYRRN-UHFFFAOYSA-N
XLogP38.78
TPSA63.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms127
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001862.57
LogP ≤ 538.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4,4-di(propan-2-yl)azepane;2,2-di(propan-2-yl)oxane;3,3-di(propan-2-yl)oxane;4,4-di(propan-2-yl)oxane;2,2-di(propan-2-yl)piperidine;3,3-di(propan-2-yl)piperidine;2,2-di(propan-2-yl)thiane;3,3-di(propan-2-yl)thiane;4,4-di(propan-2-yl)thiane;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4-di(propan-2-yl)azepane;2,2-di(propan-2-yl)oxane;3,3-di(propan-2-yl)oxane;4,4-di(propan-2-yl)oxane;2,2-di(propan-2-yl)piperidine;3,3-di(propan-2-yl)piperidine;2,2-di(propan-2-yl)thiane;3,3-di(propan-2-yl)thiane;4,4-di(propan-2-yl)thiane;ethane?
The IUPAC name of 4,4-di(propan-2-yl)azepane;2,2-di(propan-2-yl)oxane;3,3-di(propan-2-yl)oxane;4,4-di(propan-2-yl)oxane;2,2-di(propan-2-yl)piperidine;3,3-di(propan-2-yl)piperidine;2,2-di(propan-2-yl)thiane;3,3-di(propan-2-yl)thiane;4,4-di(propan-2-yl)thiane;ethane (CID 159996295) is 4,4-di(propan-2-yl)azepane;2,2-di(propan-2-yl)oxane;3,3-di(propan-2-yl)oxane;4,4-di(propan-2-yl)oxane;2,2-di(propan-2-yl)piperidine;3,3-di(propan-2-yl)piperidine;2,2-di(propan-2-yl)thiane;3,3-di(propan-2-yl)thiane;4,4-di(propan-2-yl)thiane;ethane.
What is the SMILES notation for 4,4-di(propan-2-yl)azepane;2,2-di(propan-2-yl)oxane;3,3-di(propan-2-yl)oxane;4,4-di(propan-2-yl)oxane;2,2-di(propan-2-yl)piperidine;3,3-di(propan-2-yl)piperidine;2,2-di(propan-2-yl)thiane;3,3-di(propan-2-yl)thiane;4,4-di(propan-2-yl)thiane;ethane?
The canonical SMILES for 4,4-di(propan-2-yl)azepane;2,2-di(propan-2-yl)oxane;3,3-di(propan-2-yl)oxane;4,4-di(propan-2-yl)oxane;2,2-di(propan-2-yl)piperidine;3,3-di(propan-2-yl)piperidine;2,2-di(propan-2-yl)thiane;3,3-di(propan-2-yl)thiane;4,4-di(propan-2-yl)thiane;ethane is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C1(C(C)C)CCCCN1.CC(C)C1(C(C)C)CCCCO1.CC(C)C1(C(C)C)CCCCS1.CC(C)C1(C(C)C)CCCNC1.CC(C)C1(C(C)C)CCCNCC1.CC(C)C1(C(C)C)CCCOC1.CC(C)C1(C(C)C)CCCSC1.CC(C)C1(C(C)C)CCOCC1.CC(C)C1(C(C)C)CCSCC1.
What is the InChIKey of 4,4-di(propan-2-yl)azepane;2,2-di(propan-2-yl)oxane;3,3-di(propan-2-yl)oxane;4,4-di(propan-2-yl)oxane;2,2-di(propan-2-yl)piperidine;3,3-di(propan-2-yl)piperidine;2,2-di(propan-2-yl)thiane;3,3-di(propan-2-yl)thiane;4,4-di(propan-2-yl)thiane;ethane?
The InChIKey is OHOUVMITKLYRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N.2C11H23N.3C11H22O.3C11H22S.9C2H6/c1-10(2)12(11(3)4)6-5-8-13-9-7-12;1-9(2)11(10(3)4)6-5-7-12-8-11;1-9(2)11(10(3)4)7-5-6-8-12-11;1-9(2)11(10(3)4)5-7-12-8-6-11;1-9(2)11(10(3)4)6-5-7-12-8-11;1-9(2)11(10(3)4)7-5-6-8-12-11;1-9(2)11(10(3)4)5-7-12-8-6-11;1-9(2)11(10(3)4)6-5-7-12-8-11;1-9(2)11(10(3)4)7-5-6-8-12-11;9*1-2/h10-11,13H,5-9H2,1-4H3;2*9-10,12H,5-8H2,1-4H3;6*9-10H,5-8H2,1-4H3;9*1-2H3.
What are the key properties of 4,4-di(propan-2-yl)azepane;2,2-di(propan-2-yl)oxane;3,3-di(propan-2-yl)oxane;4,4-di(propan-2-yl)oxane;2,2-di(propan-2-yl)piperidine;3,3-di(propan-2-yl)piperidine;2,2-di(propan-2-yl)thiane;3,3-di(propan-2-yl)thiane;4,4-di(propan-2-yl)thiane;ethane?
4,4-di(propan-2-yl)azepane;2,2-di(propan-2-yl)oxane;3,3-di(propan-2-yl)oxane;4,4-di(propan-2-yl)oxane;2,2-di(propan-2-yl)piperidine;3,3-di(propan-2-yl)piperidine;2,2-di(propan-2-yl)thiane;3,3-di(propan-2-yl)thiane;4,4-di(propan-2-yl)thiane;ethane has a molecular weight of 1862.57 g/mol, XLogP of 38.78, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-di(propan-2-yl)azepane;2,2-di(propan-2-yl)oxane;3,3-di(propan-2-yl)oxane;4,4-di(propan-2-yl)oxane;2,2-di(propan-2-yl)piperidine;3,3-di(propan-2-yl)piperidine;2,2-di(propan-2-yl)thiane;3,3-di(propan-2-yl)thiane;4,4-di(propan-2-yl)thiane;ethane is sourced from PubChem (CID 159996295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).