2,2-dimethylpropanal;(Z)-3-[[5-[4-[2,2-dimethylpropoxy(methoxymethoxy)phosphoryl]butan-2-yl]oxolan-2-yl]-methylamino]-N-formylprop-2-enamide;formic acid;2-methoxyethanol

C29H57N2O12P — CID 178052247

IUPAC2,2-dimethylpropanal;(Z)-3-[[5-[4-[2,2-dimethylpropoxy(methoxymethoxy)phosphoryl]butan-2-yl]oxolan-2-yl]-methylamino]-N-formylprop-2-enamide;formic acid;2-methoxyethanol
SMILESCC(C)(C)C=O.COCCO.COCOP(=O)(CCC(C)C1CCC(N(C)/C=C\C(=O)NC=O)O1)OCC(C)(C)C.O=CO
InChIInChI=1S/C20H37N2O7P.C5H10O.C3H8O2.CH2O2/c1-16(10-12-30(25,28-15-26-6)27-13-20(2,3)4)17-7-8-19(29-17)22(5)11-9-18(24)21-14-23;1-5(2,3)4-6;1-5-3-2-4;2-1-3/h9,11,14,16-17,19H,7-8,10,12-13,15H2,1-6H3,(H,21,23,24);4H,1-3H3;4H,2-3H2,1H3;1H,(H,2,3)/b11-9-;;;
InChIKeyXTHALOMRKXIOJG-DAFGWZTMSA-N
MW656.75 g/mol
LogP3.67
Rot. Bonds15

About 2,2-dimethylpropanal;(Z)-3-[[5-[4-[2,2-dimethylpropoxy(methoxymethoxy)phosphoryl]butan-2-yl]oxolan-2-yl]-methylamino]-N-formylprop-2-enamide;formic acid;2-methoxyethanol

2,2-dimethylpropanal;(Z)-3-[[5-[4-[2,2-dimethylpropoxy(methoxymethoxy)phosphoryl]butan-2-yl]oxolan-2-yl]-methylamino]-N-formylprop-2-enamide;formic acid;2-methoxyethanol (PubChem CID 178052247) has the molecular formula C29H57N2O12P and a molecular weight of 656.75 g/mol. Its IUPAC name is 2,2-dimethylpropanal;(Z)-3-[[5-[4-[2,2-dimethylpropoxy(methoxymethoxy)phosphoryl]butan-2-yl]oxolan-2-yl]-methylamino]-N-formylprop-2-enamide;formic acid;2-methoxyethanol.

Molecular Properties

Compound Name2,2-dimethylpropanal;(Z)-3-[[5-[4-[2,2-dimethylpropoxy(methoxymethoxy)phosphoryl]butan-2-yl]oxolan-2-yl]-methylamino]-N-formylprop-2-enamide;formic acid;2-methoxyethanol
PubChem CID178052247
Molecular FormulaC29H57N2O12P
Molecular Weight656.75 g/mol
Exact Mass656.36
IUPAC Name2,2-dimethylpropanal;(Z)-3-[[5-[4-[2,2-dimethylpropoxy(methoxymethoxy)phosphoryl]butan-2-yl]oxolan-2-yl]-methylamino]-N-formylprop-2-enamide;formic acid;2-methoxyethanol
SMILESCC(C)(C)C=O.COCCO.COCOP(=O)(CCC(C)C1CCC(N(C)/C=C\C(=O)NC=O)O1)OCC(C)(C)C.O=CO
InChIInChI=1S/C20H37N2O7P.C5H10O.C3H8O2.CH2O2/c1-16(10-12-30(25,28-15-26-6)27-13-20(2,3)4)17-7-8-19(29-17)22(5)11-9-18(24)21-14-23;1-5(2,3)4-6;1-5-3-2-4;2-1-3/h9,11,14,16-17,19H,7-8,10,12-13,15H2,1-6H3,(H,21,23,24);4H,1-3H3;4H,2-3H2,1H3;1H,(H,2,3)/b11-9-;;;
InChIKeyXTHALOMRKXIOJG-DAFGWZTMSA-N
XLogP3.67
TPSA187.23 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.75
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropanal;(Z)-3-[[5-[4-[2,2-dimethylpropoxy(methoxymethoxy)phosphoryl]butan-2-yl]oxolan-2-yl]-methylamino]-N-formylprop-2-enamide;formic acid;2-methoxyethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanal;(Z)-3-[[5-[4-[2,2-dimethylpropoxy(methoxymethoxy)phosphoryl]butan-2-yl]oxolan-2-yl]-methylamino]-N-formylprop-2-enamide;formic acid;2-methoxyethanol?
The IUPAC name of 2,2-dimethylpropanal;(Z)-3-[[5-[4-[2,2-dimethylpropoxy(methoxymethoxy)phosphoryl]butan-2-yl]oxolan-2-yl]-methylamino]-N-formylprop-2-enamide;formic acid;2-methoxyethanol (CID 178052247) is 2,2-dimethylpropanal;(Z)-3-[[5-[4-[2,2-dimethylpropoxy(methoxymethoxy)phosphoryl]butan-2-yl]oxolan-2-yl]-methylamino]-N-formylprop-2-enamide;formic acid;2-methoxyethanol.
What is the SMILES notation for 2,2-dimethylpropanal;(Z)-3-[[5-[4-[2,2-dimethylpropoxy(methoxymethoxy)phosphoryl]butan-2-yl]oxolan-2-yl]-methylamino]-N-formylprop-2-enamide;formic acid;2-methoxyethanol?
The canonical SMILES for 2,2-dimethylpropanal;(Z)-3-[[5-[4-[2,2-dimethylpropoxy(methoxymethoxy)phosphoryl]butan-2-yl]oxolan-2-yl]-methylamino]-N-formylprop-2-enamide;formic acid;2-methoxyethanol is CC(C)(C)C=O.COCCO.COCOP(=O)(CCC(C)C1CCC(N(C)/C=C\C(=O)NC=O)O1)OCC(C)(C)C.O=CO.
What is the InChIKey of 2,2-dimethylpropanal;(Z)-3-[[5-[4-[2,2-dimethylpropoxy(methoxymethoxy)phosphoryl]butan-2-yl]oxolan-2-yl]-methylamino]-N-formylprop-2-enamide;formic acid;2-methoxyethanol?
The InChIKey is XTHALOMRKXIOJG-DAFGWZTMSA-N. The full InChI is InChI=1S/C20H37N2O7P.C5H10O.C3H8O2.CH2O2/c1-16(10-12-30(25,28-15-26-6)27-13-20(2,3)4)17-7-8-19(29-17)22(5)11-9-18(24)21-14-23;1-5(2,3)4-6;1-5-3-2-4;2-1-3/h9,11,14,16-17,19H,7-8,10,12-13,15H2,1-6H3,(H,21,23,24);4H,1-3H3;4H,2-3H2,1H3;1H,(H,2,3)/b11-9-;;;.
What are the key properties of 2,2-dimethylpropanal;(Z)-3-[[5-[4-[2,2-dimethylpropoxy(methoxymethoxy)phosphoryl]butan-2-yl]oxolan-2-yl]-methylamino]-N-formylprop-2-enamide;formic acid;2-methoxyethanol?
2,2-dimethylpropanal;(Z)-3-[[5-[4-[2,2-dimethylpropoxy(methoxymethoxy)phosphoryl]butan-2-yl]oxolan-2-yl]-methylamino]-N-formylprop-2-enamide;formic acid;2-methoxyethanol has a molecular weight of 656.75 g/mol, XLogP of 3.67, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanal;(Z)-3-[[5-[4-[2,2-dimethylpropoxy(methoxymethoxy)phosphoryl]butan-2-yl]oxolan-2-yl]-methylamino]-N-formylprop-2-enamide;formic acid;2-methoxyethanol is sourced from PubChem (CID 178052247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).