3-buta-1,3-dien-2-yl-1-methylcyclohexa-1,3-diene;2,5,5-trimethyl-4-methylidenehex-1-en-3-imine

C21H31N — CID 143853907

IUPAC3-buta-1,3-dien-2-yl-1-methylcyclohexa-1,3-diene;2,5,5-trimethyl-4-methylidenehex-1-en-3-imine
SMILESC=CC(=C)C1=CCCC(C)=C1.[H]/N=C(\C(=C)C)C(=C)C(C)(C)C
InChIInChI=1S/C11H14.C10H17N/c1-4-10(3)11-7-5-6-9(2)8-11;1-7(2)9(11)8(3)10(4,5)6/h4,7-8H,1,3,5-6H2,2H3;11H,1,3H2,2,4-6H3/b;11-9+
InChIKeyYNVBLHYPGVVSJX-LBOMLTECSA-N
MW297.49 g/mol
LogP6.58
Rot. Bonds4

About 3-buta-1,3-dien-2-yl-1-methylcyclohexa-1,3-diene;2,5,5-trimethyl-4-methylidenehex-1-en-3-imine

3-buta-1,3-dien-2-yl-1-methylcyclohexa-1,3-diene;2,5,5-trimethyl-4-methylidenehex-1-en-3-imine (PubChem CID 143853907) has the molecular formula C21H31N and a molecular weight of 297.49 g/mol. Its IUPAC name is 3-buta-1,3-dien-2-yl-1-methylcyclohexa-1,3-diene;2,5,5-trimethyl-4-methylidenehex-1-en-3-imine.

Molecular Properties

Compound Name3-buta-1,3-dien-2-yl-1-methylcyclohexa-1,3-diene;2,5,5-trimethyl-4-methylidenehex-1-en-3-imine
PubChem CID143853907
Molecular FormulaC21H31N
Molecular Weight297.49 g/mol
Exact Mass297.25
IUPAC Name3-buta-1,3-dien-2-yl-1-methylcyclohexa-1,3-diene;2,5,5-trimethyl-4-methylidenehex-1-en-3-imine
SMILESC=CC(=C)C1=CCCC(C)=C1.[H]/N=C(\C(=C)C)C(=C)C(C)(C)C
InChIInChI=1S/C11H14.C10H17N/c1-4-10(3)11-7-5-6-9(2)8-11;1-7(2)9(11)8(3)10(4,5)6/h4,7-8H,1,3,5-6H2,2H3;11H,1,3H2,2,4-6H3/b;11-9+
InChIKeyYNVBLHYPGVVSJX-LBOMLTECSA-N
XLogP6.58
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.49
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(6E,8Z)-7-fluoro-2,2,8-trimethylundeca-6,8-dien-4-imine
CID 169927594
3-[(Z)-3-cycloprop-2-en-1-ylidene-3-fluoro-2-methylprop-1-enyl]-4,4,5-trimethyl-8-pent-2-enyl-7,8-dihydronaphthalen-1-imine
CID 144805589
2-Tert-butylcyclohexa-2,4-dien-1-imine
CID 18786242
6,6-Di(propan-2-yl)cyclohexa-2,4-dien-1-imine
CID 57034986
2,6-Dimethylcyclohexa-2,4-dien-1-imine
CID 66847916
2-Ethylcyclohexa-2,4-dien-1-imine
CID 68768771
(1Z)-1-[(6Z)-4-ethyl-6-ethylidenecyclohexa-2,4-dien-1-ylidene]-3,3-dimethylbutan-2-imine
CID 89231670
(4Z)-2,5-dimethyl-4-[(2-methylcyclohexen-1-yl)methylidene]hexan-3-imine
CID 89989510
6,6-Dimethylcyclohexa-2,4-dien-1-imine
CID 90807590
(3Z)-4,6,8,8-tetramethylnona-1,3-dien-5-imine
CID 90880737
3,7-Dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-imine
CID 91041769
6-Methyl-6-(4-methylpenta-1,2-dien-3-yl)-3-propan-2-ylcyclohepta-2,4-dien-1-imine
CID 91130436

Frequently Asked Questions

What is the IUPAC name of 3-buta-1,3-dien-2-yl-1-methylcyclohexa-1,3-diene;2,5,5-trimethyl-4-methylidenehex-1-en-3-imine?
The IUPAC name of 3-buta-1,3-dien-2-yl-1-methylcyclohexa-1,3-diene;2,5,5-trimethyl-4-methylidenehex-1-en-3-imine (CID 143853907) is 3-buta-1,3-dien-2-yl-1-methylcyclohexa-1,3-diene;2,5,5-trimethyl-4-methylidenehex-1-en-3-imine.
What is the SMILES notation for 3-buta-1,3-dien-2-yl-1-methylcyclohexa-1,3-diene;2,5,5-trimethyl-4-methylidenehex-1-en-3-imine?
The canonical SMILES for 3-buta-1,3-dien-2-yl-1-methylcyclohexa-1,3-diene;2,5,5-trimethyl-4-methylidenehex-1-en-3-imine is C=CC(=C)C1=CCCC(C)=C1.[H]/N=C(\C(=C)C)C(=C)C(C)(C)C.
What is the InChIKey of 3-buta-1,3-dien-2-yl-1-methylcyclohexa-1,3-diene;2,5,5-trimethyl-4-methylidenehex-1-en-3-imine?
The InChIKey is YNVBLHYPGVVSJX-LBOMLTECSA-N. The full InChI is InChI=1S/C11H14.C10H17N/c1-4-10(3)11-7-5-6-9(2)8-11;1-7(2)9(11)8(3)10(4,5)6/h4,7-8H,1,3,5-6H2,2H3;11H,1,3H2,2,4-6H3/b;11-9+.
What are the key properties of 3-buta-1,3-dien-2-yl-1-methylcyclohexa-1,3-diene;2,5,5-trimethyl-4-methylidenehex-1-en-3-imine?
3-buta-1,3-dien-2-yl-1-methylcyclohexa-1,3-diene;2,5,5-trimethyl-4-methylidenehex-1-en-3-imine has a molecular weight of 297.49 g/mol, XLogP of 6.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-buta-1,3-dien-2-yl-1-methylcyclohexa-1,3-diene;2,5,5-trimethyl-4-methylidenehex-1-en-3-imine is sourced from PubChem (CID 143853907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).