N-[(4E,6E)-7-tert-butyl-3-methylidenenona-1,4,6,8-tetraen-4-yl]-4,4-dimethylpent-1-en-3-imine

C21H31N — CID 155196334

IUPACN-[(4E,6E)-7-tert-butyl-3-methylidenenona-1,4,6,8-tetraen-4-yl]-4,4-dimethylpent-1-en-3-imine
SMILESC=CC(=C)C(=C\C=C(/C=C)C(C)(C)C)/N=C(\C=C)C(C)(C)C
InChIInChI=1S/C21H31N/c1-11-16(4)18(22-19(13-3)21(8,9)10)15-14-17(12-2)20(5,6)7/h11-15H,1-4H2,5-10H3/b17-14+,18-15+,22-19+
InChIKeyKMYWIRYGXBZULD-LNNUQWBSSA-N
MW297.49 g/mol
LogP6.44
Rot. Bonds6

About N-[(4E,6E)-7-tert-butyl-3-methylidenenona-1,4,6,8-tetraen-4-yl]-4,4-dimethylpent-1-en-3-imine

N-[(4E,6E)-7-tert-butyl-3-methylidenenona-1,4,6,8-tetraen-4-yl]-4,4-dimethylpent-1-en-3-imine (PubChem CID 155196334) has the molecular formula C21H31N and a molecular weight of 297.49 g/mol. Its IUPAC name is N-[(4E,6E)-7-tert-butyl-3-methylidenenona-1,4,6,8-tetraen-4-yl]-4,4-dimethylpent-1-en-3-imine.

Molecular Properties

Compound NameN-[(4E,6E)-7-tert-butyl-3-methylidenenona-1,4,6,8-tetraen-4-yl]-4,4-dimethylpent-1-en-3-imine
PubChem CID155196334
Molecular FormulaC21H31N
Molecular Weight297.49 g/mol
Exact Mass297.25
IUPAC NameN-[(4E,6E)-7-tert-butyl-3-methylidenenona-1,4,6,8-tetraen-4-yl]-4,4-dimethylpent-1-en-3-imine
SMILESC=CC(=C)C(=C\C=C(/C=C)C(C)(C)C)/N=C(\C=C)C(C)(C)C
InChIInChI=1S/C21H31N/c1-11-16(4)18(22-19(13-3)21(8,9)10)15-14-17(12-2)20(5,6)7/h11-15H,1-4H2,5-10H3/b17-14+,18-15+,22-19+
InChIKeyKMYWIRYGXBZULD-LNNUQWBSSA-N
XLogP6.44
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.49
LogP ≤ 56.44
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-[(4E,6E)-7-tert-butyl-3-methylidenenona-1,4,6,8-tetraen-4-yl]-4,4-dimethylpent-1-en-3-imine?
The IUPAC name of N-[(4E,6E)-7-tert-butyl-3-methylidenenona-1,4,6,8-tetraen-4-yl]-4,4-dimethylpent-1-en-3-imine (CID 155196334) is N-[(4E,6E)-7-tert-butyl-3-methylidenenona-1,4,6,8-tetraen-4-yl]-4,4-dimethylpent-1-en-3-imine.
What is the SMILES notation for N-[(4E,6E)-7-tert-butyl-3-methylidenenona-1,4,6,8-tetraen-4-yl]-4,4-dimethylpent-1-en-3-imine?
The canonical SMILES for N-[(4E,6E)-7-tert-butyl-3-methylidenenona-1,4,6,8-tetraen-4-yl]-4,4-dimethylpent-1-en-3-imine is C=CC(=C)C(=C\C=C(/C=C)C(C)(C)C)/N=C(\C=C)C(C)(C)C.
What is the InChIKey of N-[(4E,6E)-7-tert-butyl-3-methylidenenona-1,4,6,8-tetraen-4-yl]-4,4-dimethylpent-1-en-3-imine?
The InChIKey is KMYWIRYGXBZULD-LNNUQWBSSA-N. The full InChI is InChI=1S/C21H31N/c1-11-16(4)18(22-19(13-3)21(8,9)10)15-14-17(12-2)20(5,6)7/h11-15H,1-4H2,5-10H3/b17-14+,18-15+,22-19+.
What are the key properties of N-[(4E,6E)-7-tert-butyl-3-methylidenenona-1,4,6,8-tetraen-4-yl]-4,4-dimethylpent-1-en-3-imine?
N-[(4E,6E)-7-tert-butyl-3-methylidenenona-1,4,6,8-tetraen-4-yl]-4,4-dimethylpent-1-en-3-imine has a molecular weight of 297.49 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4E,6E)-7-tert-butyl-3-methylidenenona-1,4,6,8-tetraen-4-yl]-4,4-dimethylpent-1-en-3-imine is sourced from PubChem (CID 155196334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).