1-[[(E)-2,3-dimethylidenehex-4-enyl]amino]propan-2-one

C11H17NO — CID 88940948

IUPAC1-[[(E)-2,3-dimethylidenehex-4-enyl]amino]propan-2-one
SMILESC=C(/C=C/C)C(=C)CNCC(C)=O
InChIInChI=1S/C11H17NO/c1-5-6-9(2)10(3)7-12-8-11(4)13/h5-6,12H,2-3,7-8H2,1,4H3/b6-5+
InChIKeyZSWPKAOVZJCJHX-AATRIKPKSA-N
MW179.26 g/mol
LogP1.85
Rot. Bonds6

About 1-[[(E)-2,3-dimethylidenehex-4-enyl]amino]propan-2-one

1-[[(E)-2,3-dimethylidenehex-4-enyl]amino]propan-2-one (PubChem CID 88940948) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 1-[[(E)-2,3-dimethylidenehex-4-enyl]amino]propan-2-one.

Molecular Properties

Compound Name1-[[(E)-2,3-dimethylidenehex-4-enyl]amino]propan-2-one
PubChem CID88940948
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name1-[[(E)-2,3-dimethylidenehex-4-enyl]amino]propan-2-one
SMILESC=C(/C=C/C)C(=C)CNCC(C)=O
InChIInChI=1S/C11H17NO/c1-5-6-9(2)10(3)7-12-8-11(4)13/h5-6,12H,2-3,7-8H2,1,4H3/b6-5+
InChIKeyZSWPKAOVZJCJHX-AATRIKPKSA-N
XLogP1.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-2,3-dimethylidenehex-4-enyl]amino]propan-2-one?
The IUPAC name of 1-[[(E)-2,3-dimethylidenehex-4-enyl]amino]propan-2-one (CID 88940948) is 1-[[(E)-2,3-dimethylidenehex-4-enyl]amino]propan-2-one.
What is the SMILES notation for 1-[[(E)-2,3-dimethylidenehex-4-enyl]amino]propan-2-one?
The canonical SMILES for 1-[[(E)-2,3-dimethylidenehex-4-enyl]amino]propan-2-one is C=C(/C=C/C)C(=C)CNCC(C)=O.
What is the InChIKey of 1-[[(E)-2,3-dimethylidenehex-4-enyl]amino]propan-2-one?
The InChIKey is ZSWPKAOVZJCJHX-AATRIKPKSA-N. The full InChI is InChI=1S/C11H17NO/c1-5-6-9(2)10(3)7-12-8-11(4)13/h5-6,12H,2-3,7-8H2,1,4H3/b6-5+.
What are the key properties of 1-[[(E)-2,3-dimethylidenehex-4-enyl]amino]propan-2-one?
1-[[(E)-2,3-dimethylidenehex-4-enyl]amino]propan-2-one has a molecular weight of 179.26 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-2,3-dimethylidenehex-4-enyl]amino]propan-2-one is sourced from PubChem (CID 88940948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).