(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

C38H74N6O4 — CID 158322381

IUPAC(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
SMILESCC(C)C(=O)/C=C/CN(C)C.CC(C)CC(=O)/C=C/CN(C)C.CC(C)CNC(=O)/C=C/CN(C)C.CC(C)NC(=O)/C=C/CN(C)C
InChIInChI=1S/C10H20N2O.C10H19NO.C9H18N2O.C9H17NO/c1-9(2)8-11-10(13)6-5-7-12(3)4;1-9(2)8-10(12)6-5-7-11(3)4;1-8(2)10-9(12)6-5-7-11(3)4;1-8(2)9(11)6-5-7-10(3)4/h5-6,9H,7-8H2,1-4H3,(H,11,13);5-6,9H,7-8H2,1-4H3;5-6,8H,7H2,1-4H3,(H,10,12);5-6,8H,7H2,1-4H3/b4*6-5+
InChIKeyGOZVDKRNKUWIMC-BLTHDUHDSA-N
MW679.05 g/mol
LogP4.55
Rot. Bonds18

About (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

(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 (PubChem CID 158322381) has the molecular formula C38H74N6O4 and a molecular weight of 679.05 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158322381
Molecular FormulaC38H74N6O4
Molecular Weight679.05 g/mol
Exact Mass678.58
IUPAC Name(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
SMILESCC(C)C(=O)/C=C/CN(C)C.CC(C)CC(=O)/C=C/CN(C)C.CC(C)CNC(=O)/C=C/CN(C)C.CC(C)NC(=O)/C=C/CN(C)C
InChIInChI=1S/C10H20N2O.C10H19NO.C9H18N2O.C9H17NO/c1-9(2)8-11-10(13)6-5-7-12(3)4;1-9(2)8-10(12)6-5-7-11(3)4;1-8(2)10-9(12)6-5-7-11(3)4;1-8(2)9(11)6-5-7-10(3)4/h5-6,9H,7-8H2,1-4H3,(H,11,13);5-6,9H,7-8H2,1-4H3;5-6,8H,7H2,1-4H3,(H,10,12);5-6,8H,7H2,1-4H3/b4*6-5+
InChIKeyGOZVDKRNKUWIMC-BLTHDUHDSA-N
XLogP4.55
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.05
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C(=O)/C=C/CN(C)C.CC(C)CC(=O)/C=C/CN(C)C.CC(C)CNC(=O)/C=C/CN(C)C.CC(C)NC(=O)/C=C/CN(C)C.
What is the InChIKey of (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?
The InChIKey is GOZVDKRNKUWIMC-BLTHDUHDSA-N. The full InChI is InChI=1S/C10H20N2O.C10H19NO.C9H18N2O.C9H17NO/c1-9(2)8-11-10(13)6-5-7-12(3)4;1-9(2)8-10(12)6-5-7-11(3)4;1-8(2)10-9(12)6-5-7-11(3)4;1-8(2)9(11)6-5-7-10(3)4/h5-6,9H,7-8H2,1-4H3,(H,11,13);5-6,9H,7-8H2,1-4H3;5-6,8H,7H2,1-4H3,(H,10,12);5-6,8H,7H2,1-4H3/b4*6-5+.
What are the key properties of (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?
(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 has a molecular weight of 679.05 g/mol, XLogP of 4.55, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158322381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).