(E)-1-(dimethylamino)-4-methylpent-1-en-3-one;2-methylhex-4-yn-3-one

C15H25NO2 — CID 156888521

IUPAC(E)-1-(dimethylamino)-4-methylpent-1-en-3-one;2-methylhex-4-yn-3-one
SMILESCC#CC(=O)C(C)C.CC(C)C(=O)/C=C/N(C)C
InChIInChI=1S/C8H15NO.C7H10O/c1-7(2)8(10)5-6-9(3)4;1-4-5-7(8)6(2)3/h5-7H,1-4H3;6H,1-3H3/b6-5+;
InChIKeyHSSUFVIQAMHQCS-IPZCTEOASA-N
MW251.37 g/mol
LogP2.52
Rot. Bonds4

About (E)-1-(dimethylamino)-4-methylpent-1-en-3-one;2-methylhex-4-yn-3-one

(E)-1-(dimethylamino)-4-methylpent-1-en-3-one;2-methylhex-4-yn-3-one (PubChem CID 156888521) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is (E)-1-(dimethylamino)-4-methylpent-1-en-3-one;2-methylhex-4-yn-3-one.

Molecular Properties

Compound Name(E)-1-(dimethylamino)-4-methylpent-1-en-3-one;2-methylhex-4-yn-3-one
PubChem CID156888521
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name(E)-1-(dimethylamino)-4-methylpent-1-en-3-one;2-methylhex-4-yn-3-one
SMILESCC#CC(=O)C(C)C.CC(C)C(=O)/C=C/N(C)C
InChIInChI=1S/C8H15NO.C7H10O/c1-7(2)8(10)5-6-9(3)4;1-4-5-7(8)6(2)3/h5-7H,1-4H3;6H,1-3H3/b6-5+;
InChIKeyHSSUFVIQAMHQCS-IPZCTEOASA-N
XLogP2.52
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(dimethylamino)-4-methylhex-1-en-3-one
CID 130511571
(Z)-1-(dimethylamino)-5-methylhex-1-en-3-one
CID 131248590
(E,4R)-1-(dimethylamino)-4-(2,6-dimethylphenoxy)pent-1-en-3-one
CID 1487401
(E)-6-but-2-ynylsulfonyl-2-methylhex-4-en-3-one
CID 11356634
(E)-4-(2,6-dichlorophenoxy)-1-(dimethylamino)pent-1-en-3-one
CID 6157571
1,7-bis(dimethylamino)hepta-1,6-diene-3,4,5-trione
CID 57279560
(E,4R)-1-(dimethylamino)-4-(1,2,4-triazol-1-yl)pent-1-en-3-one
CID 1486549
1-(dimethylamino)-4-(3-methoxyphenoxy)pent-1-en-3-one
CID 2769037
6-(dimethylamino)-6,6-difluoro-2-methylhex-4-yn-3-one
CID 158229007
(E,4R)-4-(3-chlorophenoxy)-1-(dimethylamino)pent-1-en-3-one
CID 1489413
1-[1-[ethyl(methyl)amino]cyclopropyl]-4-methylpent-1-yn-3-one
CID 170055413
[(E)-2-(dimethylamino)ethenyl] 2-methylpropanoate
CID 163669019

Frequently Asked Questions

What is the IUPAC name of (E)-1-(dimethylamino)-4-methylpent-1-en-3-one;2-methylhex-4-yn-3-one?
The IUPAC name of (E)-1-(dimethylamino)-4-methylpent-1-en-3-one;2-methylhex-4-yn-3-one (CID 156888521) is (E)-1-(dimethylamino)-4-methylpent-1-en-3-one;2-methylhex-4-yn-3-one.
What is the SMILES notation for (E)-1-(dimethylamino)-4-methylpent-1-en-3-one;2-methylhex-4-yn-3-one?
The canonical SMILES for (E)-1-(dimethylamino)-4-methylpent-1-en-3-one;2-methylhex-4-yn-3-one is CC#CC(=O)C(C)C.CC(C)C(=O)/C=C/N(C)C.
What is the InChIKey of (E)-1-(dimethylamino)-4-methylpent-1-en-3-one;2-methylhex-4-yn-3-one?
The InChIKey is HSSUFVIQAMHQCS-IPZCTEOASA-N. The full InChI is InChI=1S/C8H15NO.C7H10O/c1-7(2)8(10)5-6-9(3)4;1-4-5-7(8)6(2)3/h5-7H,1-4H3;6H,1-3H3/b6-5+;.
What are the key properties of (E)-1-(dimethylamino)-4-methylpent-1-en-3-one;2-methylhex-4-yn-3-one?
(E)-1-(dimethylamino)-4-methylpent-1-en-3-one;2-methylhex-4-yn-3-one has a molecular weight of 251.37 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(dimethylamino)-4-methylpent-1-en-3-one;2-methylhex-4-yn-3-one is sourced from PubChem (CID 156888521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).