2,2-dimethylpropanal;[3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]propyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;2-methoxyethanol

C28H53N2O12P — CID 178052209

IUPAC2,2-dimethylpropanal;[3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]propyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;2-methoxyethanol
SMILESCC(C)(C)C=O.CNC(=O)/C=C\N(C=O)C1CCC(CCCP(=O)(OCOC)OCOC(=O)C(C)(C)C)O1.COCCO
InChIInChI=1S/C20H35N2O9P.C5H10O.C3H8O2/c1-20(2,3)19(25)28-15-30-32(26,29-14-27-5)12-6-7-16-8-9-18(31-16)22(13-23)11-10-17(24)21-4;1-5(2,3)4-6;1-5-3-2-4/h10-11,13,16,18H,6-9,12,14-15H2,1-5H3,(H,21,24);4H,1-3H3;4H,2-3H2,1H3/b11-10-;;
InChIKeyAOOYBQZARJDRIL-PQBRBDCOSA-N
MW640.71 g/mol
LogP3.22
Rot. Bonds16

About 2,2-dimethylpropanal;[3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]propyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;2-methoxyethanol

2,2-dimethylpropanal;[3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]propyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;2-methoxyethanol (PubChem CID 178052209) has the molecular formula C28H53N2O12P and a molecular weight of 640.71 g/mol. Its IUPAC name is 2,2-dimethylpropanal;[3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]propyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;2-methoxyethanol.

Molecular Properties

Compound Name2,2-dimethylpropanal;[3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]propyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;2-methoxyethanol
PubChem CID178052209
Molecular FormulaC28H53N2O12P
Molecular Weight640.71 g/mol
Exact Mass640.33
IUPAC Name2,2-dimethylpropanal;[3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]propyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;2-methoxyethanol
SMILESCC(C)(C)C=O.CNC(=O)/C=C\N(C=O)C1CCC(CCCP(=O)(OCOC)OCOC(=O)C(C)(C)C)O1.COCCO
InChIInChI=1S/C20H35N2O9P.C5H10O.C3H8O2/c1-20(2,3)19(25)28-15-30-32(26,29-14-27-5)12-6-7-16-8-9-18(31-16)22(13-23)11-10-17(24)21-4;1-5(2,3)4-6;1-5-3-2-4/h10-11,13,16,18H,6-9,12,14-15H2,1-5H3,(H,21,24);4H,1-3H3;4H,2-3H2,1H3/b11-10-;;
InChIKeyAOOYBQZARJDRIL-PQBRBDCOSA-N
XLogP3.22
TPSA176.23 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.71
LogP ≤ 53.22
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanal;[3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]propyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;2-methoxyethanol?
The IUPAC name of 2,2-dimethylpropanal;[3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]propyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;2-methoxyethanol (CID 178052209) is 2,2-dimethylpropanal;[3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]propyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;2-methoxyethanol.
What is the SMILES notation for 2,2-dimethylpropanal;[3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]propyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;2-methoxyethanol?
The canonical SMILES for 2,2-dimethylpropanal;[3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]propyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;2-methoxyethanol is CC(C)(C)C=O.CNC(=O)/C=C\N(C=O)C1CCC(CCCP(=O)(OCOC)OCOC(=O)C(C)(C)C)O1.COCCO.
What is the InChIKey of 2,2-dimethylpropanal;[3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]propyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;2-methoxyethanol?
The InChIKey is AOOYBQZARJDRIL-PQBRBDCOSA-N. The full InChI is InChI=1S/C20H35N2O9P.C5H10O.C3H8O2/c1-20(2,3)19(25)28-15-30-32(26,29-14-27-5)12-6-7-16-8-9-18(31-16)22(13-23)11-10-17(24)21-4;1-5(2,3)4-6;1-5-3-2-4/h10-11,13,16,18H,6-9,12,14-15H2,1-5H3,(H,21,24);4H,1-3H3;4H,2-3H2,1H3/b11-10-;;.
What are the key properties of 2,2-dimethylpropanal;[3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]propyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;2-methoxyethanol?
2,2-dimethylpropanal;[3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]propyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;2-methoxyethanol has a molecular weight of 640.71 g/mol, XLogP of 3.22, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanal;[3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]propyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;2-methoxyethanol is sourced from PubChem (CID 178052209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).