1,2,4,6-tetramethylcyclooctane;1-(2,2,4,4-tetramethylpentan-3-yl)pyrrole

C25H47N — CID 174888934

IUPAC1,2,4,6-tetramethylcyclooctane;1-(2,2,4,4-tetramethylpentan-3-yl)pyrrole
SMILESCC(C)(C)C(n1cccc1)C(C)(C)C.CC1CCC(C)C(C)CC(C)C1
InChIInChI=1S/C13H23N.C12H24/c1-12(2,3)11(13(4,5)6)14-9-7-8-10-14;1-9-5-6-11(3)12(4)8-10(2)7-9/h7-11H,1-6H3;9-12H,5-8H2,1-4H3
InChIKeyGSIBVJUSLDIXJI-UHFFFAOYSA-N
MW361.66 g/mol
LogP8.23
Rot. Bonds1

About 1,2,4,6-tetramethylcyclooctane;1-(2,2,4,4-tetramethylpentan-3-yl)pyrrole

1,2,4,6-tetramethylcyclooctane;1-(2,2,4,4-tetramethylpentan-3-yl)pyrrole (PubChem CID 174888934) has the molecular formula C25H47N and a molecular weight of 361.66 g/mol. Its IUPAC name is 1,2,4,6-tetramethylcyclooctane;1-(2,2,4,4-tetramethylpentan-3-yl)pyrrole.

Molecular Properties

Compound Name1,2,4,6-tetramethylcyclooctane;1-(2,2,4,4-tetramethylpentan-3-yl)pyrrole
PubChem CID174888934
Molecular FormulaC25H47N
Molecular Weight361.66 g/mol
Exact Mass361.37
IUPAC Name1,2,4,6-tetramethylcyclooctane;1-(2,2,4,4-tetramethylpentan-3-yl)pyrrole
SMILESCC(C)(C)C(n1cccc1)C(C)(C)C.CC1CCC(C)C(C)CC(C)C1
InChIInChI=1S/C13H23N.C12H24/c1-12(2,3)11(13(4,5)6)14-9-7-8-10-14;1-9-5-6-11(3)12(4)8-10(2)7-9/h7-11H,1-6H3;9-12H,5-8H2,1-4H3
InChIKeyGSIBVJUSLDIXJI-UHFFFAOYSA-N
XLogP8.23
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.66
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,6-tetramethylcyclooctane;1-(2,2,4,4-tetramethylpentan-3-yl)pyrrole?
The IUPAC name of 1,2,4,6-tetramethylcyclooctane;1-(2,2,4,4-tetramethylpentan-3-yl)pyrrole (CID 174888934) is 1,2,4,6-tetramethylcyclooctane;1-(2,2,4,4-tetramethylpentan-3-yl)pyrrole.
What is the SMILES notation for 1,2,4,6-tetramethylcyclooctane;1-(2,2,4,4-tetramethylpentan-3-yl)pyrrole?
The canonical SMILES for 1,2,4,6-tetramethylcyclooctane;1-(2,2,4,4-tetramethylpentan-3-yl)pyrrole is CC(C)(C)C(n1cccc1)C(C)(C)C.CC1CCC(C)C(C)CC(C)C1.
What is the InChIKey of 1,2,4,6-tetramethylcyclooctane;1-(2,2,4,4-tetramethylpentan-3-yl)pyrrole?
The InChIKey is GSIBVJUSLDIXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N.C12H24/c1-12(2,3)11(13(4,5)6)14-9-7-8-10-14;1-9-5-6-11(3)12(4)8-10(2)7-9/h7-11H,1-6H3;9-12H,5-8H2,1-4H3.
What are the key properties of 1,2,4,6-tetramethylcyclooctane;1-(2,2,4,4-tetramethylpentan-3-yl)pyrrole?
1,2,4,6-tetramethylcyclooctane;1-(2,2,4,4-tetramethylpentan-3-yl)pyrrole has a molecular weight of 361.66 g/mol, XLogP of 8.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,6-tetramethylcyclooctane;1-(2,2,4,4-tetramethylpentan-3-yl)pyrrole is sourced from PubChem (CID 174888934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).