(4E)-4-(tert-butylamino)-2,2,7-trimethylocta-4,6-dien-3-one

C15H27NO — CID 88878079

IUPAC(4E)-4-(tert-butylamino)-2,2,7-trimethylocta-4,6-dien-3-one
SMILESCC(C)=C/C=C(/NC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C15H27NO/c1-11(2)9-10-12(16-15(6,7)8)13(17)14(3,4)5/h9-10,16H,1-8H3/b12-10+
InChIKeyBZBVMLPJTSZCFC-ZRDIBKRKSA-N
MW237.39 g/mol
LogP3.84
Rot. Bonds3

About (4E)-4-(tert-butylamino)-2,2,7-trimethylocta-4,6-dien-3-one

(4E)-4-(tert-butylamino)-2,2,7-trimethylocta-4,6-dien-3-one (PubChem CID 88878079) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is (4E)-4-(tert-butylamino)-2,2,7-trimethylocta-4,6-dien-3-one.

Molecular Properties

Compound Name(4E)-4-(tert-butylamino)-2,2,7-trimethylocta-4,6-dien-3-one
PubChem CID88878079
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name(4E)-4-(tert-butylamino)-2,2,7-trimethylocta-4,6-dien-3-one
SMILESCC(C)=C/C=C(/NC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C15H27NO/c1-11(2)9-10-12(16-15(6,7)8)13(17)14(3,4)5/h9-10,16H,1-8H3/b12-10+
InChIKeyBZBVMLPJTSZCFC-ZRDIBKRKSA-N
XLogP3.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-(tert-butylamino)-2,2,7-trimethylocta-4,6-dien-3-one?
The IUPAC name of (4E)-4-(tert-butylamino)-2,2,7-trimethylocta-4,6-dien-3-one (CID 88878079) is (4E)-4-(tert-butylamino)-2,2,7-trimethylocta-4,6-dien-3-one.
What is the SMILES notation for (4E)-4-(tert-butylamino)-2,2,7-trimethylocta-4,6-dien-3-one?
The canonical SMILES for (4E)-4-(tert-butylamino)-2,2,7-trimethylocta-4,6-dien-3-one is CC(C)=C/C=C(/NC(C)(C)C)C(=O)C(C)(C)C.
What is the InChIKey of (4E)-4-(tert-butylamino)-2,2,7-trimethylocta-4,6-dien-3-one?
The InChIKey is BZBVMLPJTSZCFC-ZRDIBKRKSA-N. The full InChI is InChI=1S/C15H27NO/c1-11(2)9-10-12(16-15(6,7)8)13(17)14(3,4)5/h9-10,16H,1-8H3/b12-10+.
What are the key properties of (4E)-4-(tert-butylamino)-2,2,7-trimethylocta-4,6-dien-3-one?
(4E)-4-(tert-butylamino)-2,2,7-trimethylocta-4,6-dien-3-one has a molecular weight of 237.39 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(tert-butylamino)-2,2,7-trimethylocta-4,6-dien-3-one is sourced from PubChem (CID 88878079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).