1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)ethanone;ethane;4-ethenyl-2-ethyl-5-[(E)-prop-1-enyl]-1-propylimidazole

C27H46N2O — CID 142020310

IUPAC1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)ethanone;ethane;4-ethenyl-2-ethyl-5-[(E)-prop-1-enyl]-1-propylimidazole
SMILESC=Cc1nc(CC)n(CCC)c1/C=C/C.CC.CC.CC(=O)C1(C)C=C(C)C=CC1
InChIInChI=1S/C13H20N2.C10H14O.2C2H6/c1-5-9-12-11(7-3)14-13(8-4)15(12)10-6-2;1-8-5-4-6-10(3,7-8)9(2)11;2*1-2/h5,7,9H,3,6,8,10H2,1-2,4H3;4-5,7H,6H2,1-3H3;2*1-2H3/b9-5+;;;
InChIKeyHLRSJSZZNIUEPJ-GONNCMOWSA-N
MW414.68 g/mol
LogP8.07
Rot. Bonds6

About 1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)ethanone;ethane;4-ethenyl-2-ethyl-5-[(E)-prop-1-enyl]-1-propylimidazole

1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)ethanone;ethane;4-ethenyl-2-ethyl-5-[(E)-prop-1-enyl]-1-propylimidazole (PubChem CID 142020310) has the molecular formula C27H46N2O and a molecular weight of 414.68 g/mol. Its IUPAC name is 1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)ethanone;ethane;4-ethenyl-2-ethyl-5-[(E)-prop-1-enyl]-1-propylimidazole.

Molecular Properties

Compound Name1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)ethanone;ethane;4-ethenyl-2-ethyl-5-[(E)-prop-1-enyl]-1-propylimidazole
PubChem CID142020310
Molecular FormulaC27H46N2O
Molecular Weight414.68 g/mol
Exact Mass414.36
IUPAC Name1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)ethanone;ethane;4-ethenyl-2-ethyl-5-[(E)-prop-1-enyl]-1-propylimidazole
SMILESC=Cc1nc(CC)n(CCC)c1/C=C/C.CC.CC.CC(=O)C1(C)C=C(C)C=CC1
InChIInChI=1S/C13H20N2.C10H14O.2C2H6/c1-5-9-12-11(7-3)14-13(8-4)15(12)10-6-2;1-8-5-4-6-10(3,7-8)9(2)11;2*1-2/h5,7,9H,3,6,8,10H2,1-2,4H3;4-5,7H,6H2,1-3H3;2*1-2H3/b9-5+;;;
InChIKeyHLRSJSZZNIUEPJ-GONNCMOWSA-N
XLogP8.07
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.68
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)ethanone;ethane;4-ethenyl-2-ethyl-5-[(E)-prop-1-enyl]-1-propylimidazole?
The IUPAC name of 1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)ethanone;ethane;4-ethenyl-2-ethyl-5-[(E)-prop-1-enyl]-1-propylimidazole (CID 142020310) is 1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)ethanone;ethane;4-ethenyl-2-ethyl-5-[(E)-prop-1-enyl]-1-propylimidazole.
What is the SMILES notation for 1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)ethanone;ethane;4-ethenyl-2-ethyl-5-[(E)-prop-1-enyl]-1-propylimidazole?
The canonical SMILES for 1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)ethanone;ethane;4-ethenyl-2-ethyl-5-[(E)-prop-1-enyl]-1-propylimidazole is C=Cc1nc(CC)n(CCC)c1/C=C/C.CC.CC.CC(=O)C1(C)C=C(C)C=CC1.
What is the InChIKey of 1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)ethanone;ethane;4-ethenyl-2-ethyl-5-[(E)-prop-1-enyl]-1-propylimidazole?
The InChIKey is HLRSJSZZNIUEPJ-GONNCMOWSA-N. The full InChI is InChI=1S/C13H20N2.C10H14O.2C2H6/c1-5-9-12-11(7-3)14-13(8-4)15(12)10-6-2;1-8-5-4-6-10(3,7-8)9(2)11;2*1-2/h5,7,9H,3,6,8,10H2,1-2,4H3;4-5,7H,6H2,1-3H3;2*1-2H3/b9-5+;;;.
What are the key properties of 1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)ethanone;ethane;4-ethenyl-2-ethyl-5-[(E)-prop-1-enyl]-1-propylimidazole?
1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)ethanone;ethane;4-ethenyl-2-ethyl-5-[(E)-prop-1-enyl]-1-propylimidazole has a molecular weight of 414.68 g/mol, XLogP of 8.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)ethanone;ethane;4-ethenyl-2-ethyl-5-[(E)-prop-1-enyl]-1-propylimidazole is sourced from PubChem (CID 142020310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).