1,1-dimethyl-2-prop-1-en-2-ylcyclopropane;2,5-dimethylpyridine;ethane;1,2,4-trimethylbenzene

C28H47N — CID 156737910

IUPAC1,1-dimethyl-2-prop-1-en-2-ylcyclopropane;2,5-dimethylpyridine;ethane;1,2,4-trimethylbenzene
SMILESC=C(C)C1CC1(C)C.CC.CC.Cc1ccc(C)c(C)c1.Cc1ccc(C)nc1
InChIInChI=1S/C9H12.C8H14.C7H9N.2C2H6/c1-7-4-5-8(2)9(3)6-7;1-6(2)7-5-8(7,3)4;1-6-3-4-7(2)8-5-6;2*1-2/h4-6H,1-3H3;7H,1,5H2,2-4H3;3-5H,1-2H3;2*1-2H3
InChIKeyYJQKAKWFNVIZIX-UHFFFAOYSA-N
MW397.69 g/mol
LogP8.97
Rot. Bonds1

About 1,1-dimethyl-2-prop-1-en-2-ylcyclopropane;2,5-dimethylpyridine;ethane;1,2,4-trimethylbenzene

1,1-dimethyl-2-prop-1-en-2-ylcyclopropane;2,5-dimethylpyridine;ethane;1,2,4-trimethylbenzene (PubChem CID 156737910) has the molecular formula C28H47N and a molecular weight of 397.69 g/mol. Its IUPAC name is 1,1-dimethyl-2-prop-1-en-2-ylcyclopropane;2,5-dimethylpyridine;ethane;1,2,4-trimethylbenzene.

Molecular Properties

Compound Name1,1-dimethyl-2-prop-1-en-2-ylcyclopropane;2,5-dimethylpyridine;ethane;1,2,4-trimethylbenzene
PubChem CID156737910
Molecular FormulaC28H47N
Molecular Weight397.69 g/mol
Exact Mass397.37
IUPAC Name1,1-dimethyl-2-prop-1-en-2-ylcyclopropane;2,5-dimethylpyridine;ethane;1,2,4-trimethylbenzene
SMILESC=C(C)C1CC1(C)C.CC.CC.Cc1ccc(C)c(C)c1.Cc1ccc(C)nc1
InChIInChI=1S/C9H12.C8H14.C7H9N.2C2H6/c1-7-4-5-8(2)9(3)6-7;1-6(2)7-5-8(7,3)4;1-6-3-4-7(2)8-5-6;2*1-2/h4-6H,1-3H3;7H,1,5H2,2-4H3;3-5H,1-2H3;2*1-2H3
InChIKeyYJQKAKWFNVIZIX-UHFFFAOYSA-N
XLogP8.97
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.69
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-2-prop-1-en-2-ylcyclopropane;2,5-dimethylpyridine;ethane;1,2,4-trimethylbenzene?
The IUPAC name of 1,1-dimethyl-2-prop-1-en-2-ylcyclopropane;2,5-dimethylpyridine;ethane;1,2,4-trimethylbenzene (CID 156737910) is 1,1-dimethyl-2-prop-1-en-2-ylcyclopropane;2,5-dimethylpyridine;ethane;1,2,4-trimethylbenzene.
What is the SMILES notation for 1,1-dimethyl-2-prop-1-en-2-ylcyclopropane;2,5-dimethylpyridine;ethane;1,2,4-trimethylbenzene?
The canonical SMILES for 1,1-dimethyl-2-prop-1-en-2-ylcyclopropane;2,5-dimethylpyridine;ethane;1,2,4-trimethylbenzene is C=C(C)C1CC1(C)C.CC.CC.Cc1ccc(C)c(C)c1.Cc1ccc(C)nc1.
What is the InChIKey of 1,1-dimethyl-2-prop-1-en-2-ylcyclopropane;2,5-dimethylpyridine;ethane;1,2,4-trimethylbenzene?
The InChIKey is YJQKAKWFNVIZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C8H14.C7H9N.2C2H6/c1-7-4-5-8(2)9(3)6-7;1-6(2)7-5-8(7,3)4;1-6-3-4-7(2)8-5-6;2*1-2/h4-6H,1-3H3;7H,1,5H2,2-4H3;3-5H,1-2H3;2*1-2H3.
What are the key properties of 1,1-dimethyl-2-prop-1-en-2-ylcyclopropane;2,5-dimethylpyridine;ethane;1,2,4-trimethylbenzene?
1,1-dimethyl-2-prop-1-en-2-ylcyclopropane;2,5-dimethylpyridine;ethane;1,2,4-trimethylbenzene has a molecular weight of 397.69 g/mol, XLogP of 8.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-2-prop-1-en-2-ylcyclopropane;2,5-dimethylpyridine;ethane;1,2,4-trimethylbenzene is sourced from PubChem (CID 156737910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).