2-[(dimethylamino)methyl]-5,5-dimethylhex-1-en-3-one

C11H21NO — CID 121355058

IUPAC2-[(dimethylamino)methyl]-5,5-dimethylhex-1-en-3-one
SMILESC=C(CN(C)C)C(=O)CC(C)(C)C
InChIInChI=1S/C11H21NO/c1-9(8-12(5)6)10(13)7-11(2,3)4/h1,7-8H2,2-6H3
InChIKeyKSVXGMARFDLROJ-UHFFFAOYSA-N
MW183.29 g/mol
LogP2.11
Rot. Bonds4

About 2-[(dimethylamino)methyl]-5,5-dimethylhex-1-en-3-one

2-[(dimethylamino)methyl]-5,5-dimethylhex-1-en-3-one (PubChem CID 121355058) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-5,5-dimethylhex-1-en-3-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-5,5-dimethylhex-1-en-3-one
PubChem CID121355058
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name2-[(dimethylamino)methyl]-5,5-dimethylhex-1-en-3-one
SMILESC=C(CN(C)C)C(=O)CC(C)(C)C
InChIInChI=1S/C11H21NO/c1-9(8-12(5)6)10(13)7-11(2,3)4/h1,7-8H2,2-6H3
InChIKeyKSVXGMARFDLROJ-UHFFFAOYSA-N
XLogP2.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 52.11
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 2-[(dimethylamino)methyl]-5,5-dimethylhex-1-en-3-one?
The IUPAC name of 2-[(dimethylamino)methyl]-5,5-dimethylhex-1-en-3-one (CID 121355058) is 2-[(dimethylamino)methyl]-5,5-dimethylhex-1-en-3-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-5,5-dimethylhex-1-en-3-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-5,5-dimethylhex-1-en-3-one is C=C(CN(C)C)C(=O)CC(C)(C)C.
What is the InChIKey of 2-[(dimethylamino)methyl]-5,5-dimethylhex-1-en-3-one?
The InChIKey is KSVXGMARFDLROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO/c1-9(8-12(5)6)10(13)7-11(2,3)4/h1,7-8H2,2-6H3.
What are the key properties of 2-[(dimethylamino)methyl]-5,5-dimethylhex-1-en-3-one?
2-[(dimethylamino)methyl]-5,5-dimethylhex-1-en-3-one has a molecular weight of 183.29 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-5,5-dimethylhex-1-en-3-one is sourced from PubChem (CID 121355058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).