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

C48H93N7O5 — CID 157415768

IUPACbis((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)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.2C10H19NO.C9H18N2O.C9H17NO/c1-9(2)8-11-10(13)6-5-7-12(3)4;2*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);2*5-6,9H,7-8H2,1-4H3;5-6,8H,7H2,1-4H3,(H,10,12);5-6,8H,7H2,1-4H3/b5*6-5+
InChIKeyBOVCZJBJFGNHNZ-FWUZCYEOSA-N
MW848.32 g/mol
LogP6.27
Rot. Bonds23

About 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

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 (PubChem CID 157415768) has the molecular formula C48H93N7O5 and a molecular weight of 848.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis((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 CID157415768
Molecular FormulaC48H93N7O5
Molecular Weight848.32 g/mol
Exact Mass847.72
IUPAC Namebis((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)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.2C10H19NO.C9H18N2O.C9H17NO/c1-9(2)8-11-10(13)6-5-7-12(3)4;2*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);2*5-6,9H,7-8H2,1-4H3;5-6,8H,7H2,1-4H3,(H,10,12);5-6,8H,7H2,1-4H3/b5*6-5+
InChIKeyBOVCZJBJFGNHNZ-FWUZCYEOSA-N
XLogP6.27
TPSA125.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.32
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(=O)/C=C/CN(C)C.CC(C)CC(=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 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?
The InChIKey is BOVCZJBJFGNHNZ-FWUZCYEOSA-N. The full InChI is InChI=1S/C10H20N2O.2C10H19NO.C9H18N2O.C9H17NO/c1-9(2)8-11-10(13)6-5-7-12(3)4;2*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);2*5-6,9H,7-8H2,1-4H3;5-6,8H,7H2,1-4H3,(H,10,12);5-6,8H,7H2,1-4H3/b5*6-5+.
What are the key properties of 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?
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 has a molecular weight of 848.32 g/mol, XLogP of 6.27, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157415768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).