2,3-dimethylbutane;1,4-di(propan-2-yl)piperidine;1-methyl-4-propan-2-ylpiperidine;propan-2-ylcyclopropane;4-propan-2-yloxane

C40H84N2O — CID 158874565

IUPAC2,3-dimethylbutane;1,4-di(propan-2-yl)piperidine;1-methyl-4-propan-2-ylpiperidine;propan-2-ylcyclopropane;4-propan-2-yloxane
SMILESCC(C)C(C)C.CC(C)C1CC1.CC(C)C1CCN(C(C)C)CC1.CC(C)C1CCN(C)CC1.CC(C)C1CCOCC1
InChIInChI=1S/C11H23N.C9H19N.C8H16O.C6H12.C6H14/c1-9(2)11-5-7-12(8-6-11)10(3)4;1-8(2)9-4-6-10(3)7-5-9;1-7(2)8-3-5-9-6-4-8;1-5(2)6-3-4-6;1-5(2)6(3)4/h9-11H,5-8H2,1-4H3;8-9H,4-7H2,1-3H3;7-8H,3-6H2,1-2H3;5-6H,3-4H2,1-2H3;5-6H,1-4H3
InChIKeyJCGRGZHOHHLTSQ-UHFFFAOYSA-N
MW609.13 g/mol
LogP11.17
Rot. Bonds6

About 2,3-dimethylbutane;1,4-di(propan-2-yl)piperidine;1-methyl-4-propan-2-ylpiperidine;propan-2-ylcyclopropane;4-propan-2-yloxane

2,3-dimethylbutane;1,4-di(propan-2-yl)piperidine;1-methyl-4-propan-2-ylpiperidine;propan-2-ylcyclopropane;4-propan-2-yloxane (PubChem CID 158874565) has the molecular formula C40H84N2O and a molecular weight of 609.13 g/mol. Its IUPAC name is 2,3-dimethylbutane;1,4-di(propan-2-yl)piperidine;1-methyl-4-propan-2-ylpiperidine;propan-2-ylcyclopropane;4-propan-2-yloxane.

Molecular Properties

Compound Name2,3-dimethylbutane;1,4-di(propan-2-yl)piperidine;1-methyl-4-propan-2-ylpiperidine;propan-2-ylcyclopropane;4-propan-2-yloxane
PubChem CID158874565
Molecular FormulaC40H84N2O
Molecular Weight609.13 g/mol
Exact Mass608.66
IUPAC Name2,3-dimethylbutane;1,4-di(propan-2-yl)piperidine;1-methyl-4-propan-2-ylpiperidine;propan-2-ylcyclopropane;4-propan-2-yloxane
SMILESCC(C)C(C)C.CC(C)C1CC1.CC(C)C1CCN(C(C)C)CC1.CC(C)C1CCN(C)CC1.CC(C)C1CCOCC1
InChIInChI=1S/C11H23N.C9H19N.C8H16O.C6H12.C6H14/c1-9(2)11-5-7-12(8-6-11)10(3)4;1-8(2)9-4-6-10(3)7-5-9;1-7(2)8-3-5-9-6-4-8;1-5(2)6-3-4-6;1-5(2)6(3)4/h9-11H,5-8H2,1-4H3;8-9H,4-7H2,1-3H3;7-8H,3-6H2,1-2H3;5-6H,3-4H2,1-2H3;5-6H,1-4H3
InChIKeyJCGRGZHOHHLTSQ-UHFFFAOYSA-N
XLogP11.17
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.13
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutane;1,4-di(propan-2-yl)piperidine;1-methyl-4-propan-2-ylpiperidine;propan-2-ylcyclopropane;4-propan-2-yloxane?
The IUPAC name of 2,3-dimethylbutane;1,4-di(propan-2-yl)piperidine;1-methyl-4-propan-2-ylpiperidine;propan-2-ylcyclopropane;4-propan-2-yloxane (CID 158874565) is 2,3-dimethylbutane;1,4-di(propan-2-yl)piperidine;1-methyl-4-propan-2-ylpiperidine;propan-2-ylcyclopropane;4-propan-2-yloxane.
What is the SMILES notation for 2,3-dimethylbutane;1,4-di(propan-2-yl)piperidine;1-methyl-4-propan-2-ylpiperidine;propan-2-ylcyclopropane;4-propan-2-yloxane?
The canonical SMILES for 2,3-dimethylbutane;1,4-di(propan-2-yl)piperidine;1-methyl-4-propan-2-ylpiperidine;propan-2-ylcyclopropane;4-propan-2-yloxane is CC(C)C(C)C.CC(C)C1CC1.CC(C)C1CCN(C(C)C)CC1.CC(C)C1CCN(C)CC1.CC(C)C1CCOCC1.
What is the InChIKey of 2,3-dimethylbutane;1,4-di(propan-2-yl)piperidine;1-methyl-4-propan-2-ylpiperidine;propan-2-ylcyclopropane;4-propan-2-yloxane?
The InChIKey is JCGRGZHOHHLTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N.C9H19N.C8H16O.C6H12.C6H14/c1-9(2)11-5-7-12(8-6-11)10(3)4;1-8(2)9-4-6-10(3)7-5-9;1-7(2)8-3-5-9-6-4-8;1-5(2)6-3-4-6;1-5(2)6(3)4/h9-11H,5-8H2,1-4H3;8-9H,4-7H2,1-3H3;7-8H,3-6H2,1-2H3;5-6H,3-4H2,1-2H3;5-6H,1-4H3.
What are the key properties of 2,3-dimethylbutane;1,4-di(propan-2-yl)piperidine;1-methyl-4-propan-2-ylpiperidine;propan-2-ylcyclopropane;4-propan-2-yloxane?
2,3-dimethylbutane;1,4-di(propan-2-yl)piperidine;1-methyl-4-propan-2-ylpiperidine;propan-2-ylcyclopropane;4-propan-2-yloxane has a molecular weight of 609.13 g/mol, XLogP of 11.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutane;1,4-di(propan-2-yl)piperidine;1-methyl-4-propan-2-ylpiperidine;propan-2-ylcyclopropane;4-propan-2-yloxane is sourced from PubChem (CID 158874565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).