5-[(dimethylamino)methyl]-5-methylhepta-1,2-dien-4-one

C11H19NO — CID 167219442

IUPAC5-[(dimethylamino)methyl]-5-methylhepta-1,2-dien-4-one
SMILESC=C=CC(=O)C(C)(CC)CN(C)C
InChIInChI=1S/C11H19NO/c1-6-8-10(13)11(3,7-2)9-12(4)5/h8H,1,7,9H2,2-5H3
InChIKeyNIUVUVPSYBLYPD-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.87
Rot. Bonds5

About 5-[(dimethylamino)methyl]-5-methylhepta-1,2-dien-4-one

5-[(dimethylamino)methyl]-5-methylhepta-1,2-dien-4-one (PubChem CID 167219442) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]-5-methylhepta-1,2-dien-4-one.

Molecular Properties

Compound Name5-[(dimethylamino)methyl]-5-methylhepta-1,2-dien-4-one
PubChem CID167219442
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name5-[(dimethylamino)methyl]-5-methylhepta-1,2-dien-4-one
SMILESC=C=CC(=O)C(C)(CC)CN(C)C
InChIInChI=1S/C11H19NO/c1-6-8-10(13)11(3,7-2)9-12(4)5/h8H,1,7,9H2,2-5H3
InChIKeyNIUVUVPSYBLYPD-UHFFFAOYSA-N
XLogP1.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(dimethylamino)methyl]-5-methylhepta-1,2-dien-4-one?
The IUPAC name of 5-[(dimethylamino)methyl]-5-methylhepta-1,2-dien-4-one (CID 167219442) is 5-[(dimethylamino)methyl]-5-methylhepta-1,2-dien-4-one.
What is the SMILES notation for 5-[(dimethylamino)methyl]-5-methylhepta-1,2-dien-4-one?
The canonical SMILES for 5-[(dimethylamino)methyl]-5-methylhepta-1,2-dien-4-one is C=C=CC(=O)C(C)(CC)CN(C)C.
What is the InChIKey of 5-[(dimethylamino)methyl]-5-methylhepta-1,2-dien-4-one?
The InChIKey is NIUVUVPSYBLYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-6-8-10(13)11(3,7-2)9-12(4)5/h8H,1,7,9H2,2-5H3.
What are the key properties of 5-[(dimethylamino)methyl]-5-methylhepta-1,2-dien-4-one?
5-[(dimethylamino)methyl]-5-methylhepta-1,2-dien-4-one has a molecular weight of 181.28 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dimethylamino)methyl]-5-methylhepta-1,2-dien-4-one is sourced from PubChem (CID 167219442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).