1,2-dimethoxyethane;(E)-6-(dimethylamino)-2-methylhex-4-en-3-one;(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;N-propan-2-ylprop-2-enamide

C28H56N4O5 — CID 158620662

IUPAC1,2-dimethoxyethane;(E)-6-(dimethylamino)-2-methylhex-4-en-3-one;(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;N-propan-2-ylprop-2-enamide
SMILESC=CC(=O)NC(C)C.CC(C)C(=O)/C=C/CN(C)C.CC(C)NC(=O)/C=C/CN(C)C.COCCOC
InChIInChI=1S/C9H18N2O.C9H17NO.C6H11NO.C4H10O2/c1-8(2)10-9(12)6-5-7-11(3)4;1-8(2)9(11)6-5-7-10(3)4;1-4-6(8)7-5(2)3;1-5-3-4-6-2/h5-6,8H,7H2,1-4H3,(H,10,12);5-6,8H,7H2,1-4H3;4-5H,1H2,2-3H3,(H,7,8);3-4H2,1-2H3/b2*6-5+;;
InChIKeyHXYJFMVJKJYRPQ-SVHDLYHKSA-N
MW528.78 g/mol
LogP2.93
Rot. Bonds13

About 1,2-dimethoxyethane;(E)-6-(dimethylamino)-2-methylhex-4-en-3-one;(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;N-propan-2-ylprop-2-enamide

1,2-dimethoxyethane;(E)-6-(dimethylamino)-2-methylhex-4-en-3-one;(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;N-propan-2-ylprop-2-enamide (PubChem CID 158620662) has the molecular formula C28H56N4O5 and a molecular weight of 528.78 g/mol. Its IUPAC name is 1,2-dimethoxyethane;(E)-6-(dimethylamino)-2-methylhex-4-en-3-one;(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name1,2-dimethoxyethane;(E)-6-(dimethylamino)-2-methylhex-4-en-3-one;(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;N-propan-2-ylprop-2-enamide
PubChem CID158620662
Molecular FormulaC28H56N4O5
Molecular Weight528.78 g/mol
Exact Mass528.43
IUPAC Name1,2-dimethoxyethane;(E)-6-(dimethylamino)-2-methylhex-4-en-3-one;(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;N-propan-2-ylprop-2-enamide
SMILESC=CC(=O)NC(C)C.CC(C)C(=O)/C=C/CN(C)C.CC(C)NC(=O)/C=C/CN(C)C.COCCOC
InChIInChI=1S/C9H18N2O.C9H17NO.C6H11NO.C4H10O2/c1-8(2)10-9(12)6-5-7-11(3)4;1-8(2)9(11)6-5-7-10(3)4;1-4-6(8)7-5(2)3;1-5-3-4-6-2/h5-6,8H,7H2,1-4H3,(H,10,12);5-6,8H,7H2,1-4H3;4-5H,1H2,2-3H3,(H,7,8);3-4H2,1-2H3/b2*6-5+;;
InChIKeyHXYJFMVJKJYRPQ-SVHDLYHKSA-N
XLogP2.93
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.78
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1,2-dimethoxyethane;(E)-6-(dimethylamino)-2-methylhex-4-en-3-one;(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;N-propan-2-ylprop-2-enamide with MolForge

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Related Compounds

(Z)-5-methyl-4-oxo-N,N-bis[2-(propan-2-ylamino)ethyl]hex-2-enamide
CID 89432998
(Z)-5-methyl-4-oxo-N,N-bis[3-(propan-2-ylamino)propyl]hex-2-enamide
CID 89433000
(Z)-5-methyl-N-[3-(methylamino)propyl]-4-oxo-N-[3-(propan-2-ylamino)propyl]hex-2-enamide
CID 89435744
5-methyl-4-oxo-N,N-bis[3-(propan-2-ylamino)propyl]hex-2-enamide
CID 123139604
bis((E)-1-(dimethylamino)-6-methylhept-2-en-4-one);(E)-6-(dimethylamino)-2-methylhex-4-en-3-one;(E)-4-(dimethylamino)-N-(2-methylpropyl)but-2-enamide;(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide
CID 157415768
(E)-1-(dimethylamino)-6-methylhept-2-en-4-one;(E)-6-(dimethylamino)-2-methylhex-4-en-3-one;(E)-4-(dimethylamino)-N-(2-methylpropyl)but-2-enamide;(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide
CID 158322381
(E)-2,6-dimethylhept-3-ene;(E)-2,6-dimethylhept-4-en-3-one;methane;2-methyl-N-[(E)-4-methylpent-2-enyl]propanamide;(E)-5-methyl-N-propan-2-ylhex-3-enamide
CID 159049473
(E)-2,6-dimethylhept-3-ene;(E)-2,6-dimethylhept-4-en-3-one;2-methyl-N-[(E)-4-methylpent-2-enyl]propanamide;(E)-5-methyl-N-propan-2-ylhex-3-enamide
CID 159103660
(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;4-methylpent-1-en-3-one;N-propan-2-ylprop-2-enamide
CID 161111629
(E)-2,6-dimethylhept-3-ene;(E)-2,6-dimethylhept-4-en-3-one;methane;2-methyl-N-[(E)-4-methylpent-2-enyl]propanamide;(E)-5-methyl-N-propan-2-ylhex-3-enamide
CID 161427452
(E)-6-(dimethylamino)-2-methylhex-4-en-3-one;(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide
CID 161942296
(E)-6-(dimethylamino)-2-methylhex-4-en-3-one;(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;4-methylpent-1-en-3-one;N-propan-2-ylprop-2-enamide
CID 161953422

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxyethane;(E)-6-(dimethylamino)-2-methylhex-4-en-3-one;(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;N-propan-2-ylprop-2-enamide?
The IUPAC name of 1,2-dimethoxyethane;(E)-6-(dimethylamino)-2-methylhex-4-en-3-one;(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;N-propan-2-ylprop-2-enamide (CID 158620662) is 1,2-dimethoxyethane;(E)-6-(dimethylamino)-2-methylhex-4-en-3-one;(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;N-propan-2-ylprop-2-enamide.
What is the SMILES notation for 1,2-dimethoxyethane;(E)-6-(dimethylamino)-2-methylhex-4-en-3-one;(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;N-propan-2-ylprop-2-enamide?
The canonical SMILES for 1,2-dimethoxyethane;(E)-6-(dimethylamino)-2-methylhex-4-en-3-one;(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;N-propan-2-ylprop-2-enamide is C=CC(=O)NC(C)C.CC(C)C(=O)/C=C/CN(C)C.CC(C)NC(=O)/C=C/CN(C)C.COCCOC.
What is the InChIKey of 1,2-dimethoxyethane;(E)-6-(dimethylamino)-2-methylhex-4-en-3-one;(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;N-propan-2-ylprop-2-enamide?
The InChIKey is HXYJFMVJKJYRPQ-SVHDLYHKSA-N. The full InChI is InChI=1S/C9H18N2O.C9H17NO.C6H11NO.C4H10O2/c1-8(2)10-9(12)6-5-7-11(3)4;1-8(2)9(11)6-5-7-10(3)4;1-4-6(8)7-5(2)3;1-5-3-4-6-2/h5-6,8H,7H2,1-4H3,(H,10,12);5-6,8H,7H2,1-4H3;4-5H,1H2,2-3H3,(H,7,8);3-4H2,1-2H3/b2*6-5+;;.
What are the key properties of 1,2-dimethoxyethane;(E)-6-(dimethylamino)-2-methylhex-4-en-3-one;(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;N-propan-2-ylprop-2-enamide?
1,2-dimethoxyethane;(E)-6-(dimethylamino)-2-methylhex-4-en-3-one;(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;N-propan-2-ylprop-2-enamide has a molecular weight of 528.78 g/mol, XLogP of 2.93, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxyethane;(E)-6-(dimethylamino)-2-methylhex-4-en-3-one;(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 158620662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).