dimethyl propanedioate;1,3-dimethylurea;methane;bis(methyl 3-(methylamino)-3-oxopropanoate)

C24H58N4O11 — CID 159220253

IUPACdimethyl propanedioate;1,3-dimethylurea;methane;bis(methyl 3-(methylamino)-3-oxopropanoate)
SMILESC.C.C.C.C.C.CNC(=O)CC(=O)OC.CNC(=O)CC(=O)OC.CNC(=O)NC.COC(=O)CC(=O)OC
InChIInChI=1S/2C5H9NO3.C5H8O4.C3H8N2O.6CH4/c2*1-6-4(7)3-5(8)9-2;1-8-4(6)3-5(7)9-2;1-4-3(6)5-2;;;;;;/h2*3H2,1-2H3,(H,6,7);3H2,1-2H3;1-2H3,(H2,4,5,6);6*1H4
InChIKeyKROYEVGRFITHEB-UHFFFAOYSA-N
MW578.75 g/mol
LogP1.68
Rot. Bonds6

About dimethyl propanedioate;1,3-dimethylurea;methane;bis(methyl 3-(methylamino)-3-oxopropanoate)

dimethyl propanedioate;1,3-dimethylurea;methane;bis(methyl 3-(methylamino)-3-oxopropanoate) (PubChem CID 159220253) has the molecular formula C24H58N4O11 and a molecular weight of 578.75 g/mol. Its IUPAC name is dimethyl propanedioate;1,3-dimethylurea;methane;bis(methyl 3-(methylamino)-3-oxopropanoate).

Molecular Properties

Compound Namedimethyl propanedioate;1,3-dimethylurea;methane;bis(methyl 3-(methylamino)-3-oxopropanoate)
PubChem CID159220253
Molecular FormulaC24H58N4O11
Molecular Weight578.75 g/mol
Exact Mass578.41
IUPAC Namedimethyl propanedioate;1,3-dimethylurea;methane;bis(methyl 3-(methylamino)-3-oxopropanoate)
SMILESC.C.C.C.C.C.CNC(=O)CC(=O)OC.CNC(=O)CC(=O)OC.CNC(=O)NC.COC(=O)CC(=O)OC
InChIInChI=1S/2C5H9NO3.C5H8O4.C3H8N2O.6CH4/c2*1-6-4(7)3-5(8)9-2;1-8-4(6)3-5(7)9-2;1-4-3(6)5-2;;;;;;/h2*3H2,1-2H3,(H,6,7);3H2,1-2H3;1-2H3,(H2,4,5,6);6*1H4
InChIKeyKROYEVGRFITHEB-UHFFFAOYSA-N
XLogP1.68
TPSA204.53 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.75
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl propanedioate;1,3-dimethylurea;methane;bis(methyl 3-(methylamino)-3-oxopropanoate) with MolForge

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Related Compounds

CID 87726616
CID 87726616
1,3-dimethylurea
CID 163366790
1,3-dimethylurea
CID 7293
N-methylmethanamine;bis(methyl 4-(methylamino)-4-oxobutanoate)
CID 90688519
dimethyl propanedioate;methanesulfonic acid
CID 172769091
methyl 3-[[4-(methylamino)-4-oxobutanoyl]amino]propanoate
CID 170452403
amino 4-(methylamino)-4-oxobutanoate
CID 89307861
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
methyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 143494239
ethane;3-O-methanidyl 1-O-methyl propanedioate;yttrium
CID 59885136
N'-ethyl-N-methylpropanediamide;methane
CID 158978281
ethane;3-O-methanidyl 1-O-methyl propanedioate;yttrium(3+)
CID 18724307

Frequently Asked Questions

What is the IUPAC name of dimethyl propanedioate;1,3-dimethylurea;methane;bis(methyl 3-(methylamino)-3-oxopropanoate)?
The IUPAC name of dimethyl propanedioate;1,3-dimethylurea;methane;bis(methyl 3-(methylamino)-3-oxopropanoate) (CID 159220253) is dimethyl propanedioate;1,3-dimethylurea;methane;bis(methyl 3-(methylamino)-3-oxopropanoate).
What is the SMILES notation for dimethyl propanedioate;1,3-dimethylurea;methane;bis(methyl 3-(methylamino)-3-oxopropanoate)?
The canonical SMILES for dimethyl propanedioate;1,3-dimethylurea;methane;bis(methyl 3-(methylamino)-3-oxopropanoate) is C.C.C.C.C.C.CNC(=O)CC(=O)OC.CNC(=O)CC(=O)OC.CNC(=O)NC.COC(=O)CC(=O)OC.
What is the InChIKey of dimethyl propanedioate;1,3-dimethylurea;methane;bis(methyl 3-(methylamino)-3-oxopropanoate)?
The InChIKey is KROYEVGRFITHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H9NO3.C5H8O4.C3H8N2O.6CH4/c2*1-6-4(7)3-5(8)9-2;1-8-4(6)3-5(7)9-2;1-4-3(6)5-2;;;;;;/h2*3H2,1-2H3,(H,6,7);3H2,1-2H3;1-2H3,(H2,4,5,6);6*1H4.
What are the key properties of dimethyl propanedioate;1,3-dimethylurea;methane;bis(methyl 3-(methylamino)-3-oxopropanoate)?
dimethyl propanedioate;1,3-dimethylurea;methane;bis(methyl 3-(methylamino)-3-oxopropanoate) has a molecular weight of 578.75 g/mol, XLogP of 1.68, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl propanedioate;1,3-dimethylurea;methane;bis(methyl 3-(methylamino)-3-oxopropanoate) is sourced from PubChem (CID 159220253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).