5-methyl-2-[(2-methylpropan-2-yl)oxy]hepta-2,4-dien-1-imine

C12H21NO — CID 123248677

IUPAC5-methyl-2-[(2-methylpropan-2-yl)oxy]hepta-2,4-dien-1-imine
SMILES[H]/N=C/C(=CC=C(C)CC)OC(C)(C)C
InChIInChI=1S/C12H21NO/c1-6-10(2)7-8-11(9-13)14-12(3,4)5/h7-9,13H,6H2,1-5H3/b10-7?,11-8?,13-9+
InChIKeyHFBUVPSDMPENOI-BLQWFDLGSA-N
MW195.31 g/mol
LogP3.69
Rot. Bonds4

About 5-methyl-2-[(2-methylpropan-2-yl)oxy]hepta-2,4-dien-1-imine

5-methyl-2-[(2-methylpropan-2-yl)oxy]hepta-2,4-dien-1-imine (PubChem CID 123248677) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 5-methyl-2-[(2-methylpropan-2-yl)oxy]hepta-2,4-dien-1-imine.

Molecular Properties

Compound Name5-methyl-2-[(2-methylpropan-2-yl)oxy]hepta-2,4-dien-1-imine
PubChem CID123248677
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name5-methyl-2-[(2-methylpropan-2-yl)oxy]hepta-2,4-dien-1-imine
SMILES[H]/N=C/C(=CC=C(C)CC)OC(C)(C)C
InChIInChI=1S/C12H21NO/c1-6-10(2)7-8-11(9-13)14-12(3,4)5/h7-9,13H,6H2,1-5H3/b10-7?,11-8?,13-9+
InChIKeyHFBUVPSDMPENOI-BLQWFDLGSA-N
XLogP3.69
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 5-methyl-2-[(2-methylpropan-2-yl)oxy]hepta-2,4-dien-1-imine?
The IUPAC name of 5-methyl-2-[(2-methylpropan-2-yl)oxy]hepta-2,4-dien-1-imine (CID 123248677) is 5-methyl-2-[(2-methylpropan-2-yl)oxy]hepta-2,4-dien-1-imine.
What is the SMILES notation for 5-methyl-2-[(2-methylpropan-2-yl)oxy]hepta-2,4-dien-1-imine?
The canonical SMILES for 5-methyl-2-[(2-methylpropan-2-yl)oxy]hepta-2,4-dien-1-imine is [H]/N=C/C(=CC=C(C)CC)OC(C)(C)C.
What is the InChIKey of 5-methyl-2-[(2-methylpropan-2-yl)oxy]hepta-2,4-dien-1-imine?
The InChIKey is HFBUVPSDMPENOI-BLQWFDLGSA-N. The full InChI is InChI=1S/C12H21NO/c1-6-10(2)7-8-11(9-13)14-12(3,4)5/h7-9,13H,6H2,1-5H3/b10-7?,11-8?,13-9+.
What are the key properties of 5-methyl-2-[(2-methylpropan-2-yl)oxy]hepta-2,4-dien-1-imine?
5-methyl-2-[(2-methylpropan-2-yl)oxy]hepta-2,4-dien-1-imine has a molecular weight of 195.31 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(2-methylpropan-2-yl)oxy]hepta-2,4-dien-1-imine is sourced from PubChem (CID 123248677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).