(E)-5-(dimethylamino)pent-3-en-2-one;2,2-dimethylpentan-3-one;4,4-dimethylpent-1-en-3-one

C21H39NO3 — CID 157357622

IUPAC(E)-5-(dimethylamino)pent-3-en-2-one;2,2-dimethylpentan-3-one;4,4-dimethylpent-1-en-3-one
SMILESC=CC(=O)C(C)(C)C.CC(=O)/C=C/CN(C)C.CCC(=O)C(C)(C)C
InChIInChI=1S/C7H13NO.C7H14O.C7H12O/c1-7(9)5-4-6-8(2)3;2*1-5-6(8)7(2,3)4/h4-5H,6H2,1-3H3;5H2,1-4H3;5H,1H2,2-4H3/b5-4+;;
InChIKeyBIGUNMGDHVSPFZ-SFKRKKMESA-N
MW353.55 g/mol
LogP4.49
Rot. Bonds5

About (E)-5-(dimethylamino)pent-3-en-2-one;2,2-dimethylpentan-3-one;4,4-dimethylpent-1-en-3-one

(E)-5-(dimethylamino)pent-3-en-2-one;2,2-dimethylpentan-3-one;4,4-dimethylpent-1-en-3-one (PubChem CID 157357622) has the molecular formula C21H39NO3 and a molecular weight of 353.55 g/mol. Its IUPAC name is (E)-5-(dimethylamino)pent-3-en-2-one;2,2-dimethylpentan-3-one;4,4-dimethylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-5-(dimethylamino)pent-3-en-2-one;2,2-dimethylpentan-3-one;4,4-dimethylpent-1-en-3-one
PubChem CID157357622
Molecular FormulaC21H39NO3
Molecular Weight353.55 g/mol
Exact Mass353.29
IUPAC Name(E)-5-(dimethylamino)pent-3-en-2-one;2,2-dimethylpentan-3-one;4,4-dimethylpent-1-en-3-one
SMILESC=CC(=O)C(C)(C)C.CC(=O)/C=C/CN(C)C.CCC(=O)C(C)(C)C
InChIInChI=1S/C7H13NO.C7H14O.C7H12O/c1-7(9)5-4-6-8(2)3;2*1-5-6(8)7(2,3)4/h4-5H,6H2,1-3H3;5H2,1-4H3;5H,1H2,2-4H3/b5-4+;;
InChIKeyBIGUNMGDHVSPFZ-SFKRKKMESA-N
XLogP4.49
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.55
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-5-(dimethylamino)pent-3-en-2-one;2,2-dimethylpentan-3-one;4,4-dimethylpent-1-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

(E)-5-[tert-butyl(methyl)amino]pent-3-en-2-one;ethane
CID 177230632
N-tert-butyl-2-chloroacetamide;(E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;4,4-dimethylpent-1-en-3-one
CID 162028557
butan-2-one;but-3-en-2-one;but-3-yn-2-one;(E)-5-(dimethylamino)pent-3-en-2-one;methane;1-methylsulfonylethene;(E)-pent-3-en-2-one
CID 167701885
(E)-6-(dimethylamino)-2-methylhex-4-en-3-one;4-methylpent-1-en-3-one
CID 161106625
(Z)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-prop-1-en-2-ylbut-2-enamide
CID 126549464
2,2-dimethylpentan-3-one;2,2,4,5-tetramethylhex-4-en-3-one
CID 157482006
4-(dimethylamino)-N-ethyl-N-methylbut-2-enamide
CID 123403461
1-tert-butyl-3-ethenylpyrazole;1-(cyclobuten-1-yl)-2,2-dimethylpropan-1-one;1-(cyclohexen-1-yl)-2,2-dimethylpropan-1-one;1-(cyclopenten-1-yl)-2,2-dimethylpropan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;3,3-dimethylbut-1-ene;(E)-2,2-dimethylhex-4-en-3-one;2,2-dimethylpentan-3-one;4,4-dimethylpent-1-en-3-one;3-methylbut-1-yne;2,2,5-trimethylhex-4-en-3-one
CID 161175884
(E)-5-butyl-1-(dimethylamino)-5-methylundec-2-en-4-one
CID 126550718
(E)-4-(dimethylamino)but-2-enamide;methane
CID 155781638
4-(dimethylamino)but-2-enamide;hydrochloride
CID 175776064
(3,3-dimethyl-2-oxobutyl)-methyl-[(E)-4-oxopent-2-enyl]sulfanium
CID 23535039

Frequently Asked Questions

What is the IUPAC name of (E)-5-(dimethylamino)pent-3-en-2-one;2,2-dimethylpentan-3-one;4,4-dimethylpent-1-en-3-one?
The IUPAC name of (E)-5-(dimethylamino)pent-3-en-2-one;2,2-dimethylpentan-3-one;4,4-dimethylpent-1-en-3-one (CID 157357622) is (E)-5-(dimethylamino)pent-3-en-2-one;2,2-dimethylpentan-3-one;4,4-dimethylpent-1-en-3-one.
What is the SMILES notation for (E)-5-(dimethylamino)pent-3-en-2-one;2,2-dimethylpentan-3-one;4,4-dimethylpent-1-en-3-one?
The canonical SMILES for (E)-5-(dimethylamino)pent-3-en-2-one;2,2-dimethylpentan-3-one;4,4-dimethylpent-1-en-3-one is C=CC(=O)C(C)(C)C.CC(=O)/C=C/CN(C)C.CCC(=O)C(C)(C)C.
What is the InChIKey of (E)-5-(dimethylamino)pent-3-en-2-one;2,2-dimethylpentan-3-one;4,4-dimethylpent-1-en-3-one?
The InChIKey is BIGUNMGDHVSPFZ-SFKRKKMESA-N. The full InChI is InChI=1S/C7H13NO.C7H14O.C7H12O/c1-7(9)5-4-6-8(2)3;2*1-5-6(8)7(2,3)4/h4-5H,6H2,1-3H3;5H2,1-4H3;5H,1H2,2-4H3/b5-4+;;.
What are the key properties of (E)-5-(dimethylamino)pent-3-en-2-one;2,2-dimethylpentan-3-one;4,4-dimethylpent-1-en-3-one?
(E)-5-(dimethylamino)pent-3-en-2-one;2,2-dimethylpentan-3-one;4,4-dimethylpent-1-en-3-one has a molecular weight of 353.55 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(dimethylamino)pent-3-en-2-one;2,2-dimethylpentan-3-one;4,4-dimethylpent-1-en-3-one is sourced from PubChem (CID 157357622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).