bis[(2-methylpropan-2-yl)oxymethyl] butanedioate;bis([2-(2,2-dimethylpropylamino)-2-oxoethyl] 4,4-dimethylpentanoate);bis([2-[2,2-dimethylpropyl(methyl)amino]-2-oxoethyl] 4,4-dimethylpentanoate);bis(1-O-(2,2-dimethylpropyl) 4-O-[(2-methylpropan-2-yl)oxymethyl] butanedioate)

C100H190N4O28 — CID 159685377

IUPACbis[(2-methylpropan-2-yl)oxymethyl] butanedioate;bis([2-(2,2-dimethylpropylamino)-2-oxoethyl] 4,4-dimethylpentanoate);bis([2-[2,2-dimethylpropyl(methyl)amino]-2-oxoethyl] 4,4-dimethylpentanoate);bis(1-O-(2,2-dimethylpropyl) 4-O-[(2-methylpropan-2-yl)oxymethyl] butanedioate)
SMILESCC(C)(C)CCC(=O)OCC(=O)NCC(C)(C)C.CC(C)(C)CCC(=O)OCC(=O)NCC(C)(C)C.CC(C)(C)COC(=O)CCC(=O)OCOC(C)(C)C.CC(C)(C)COC(=O)CCC(=O)OCOC(C)(C)C.CC(C)(C)OCOC(=O)CCC(=O)OCOC(C)(C)C.CN(CC(C)(C)C)C(=O)COC(=O)CCC(C)(C)C.CN(CC(C)(C)C)C(=O)COC(=O)CCC(C)(C)C
InChIInChI=1S/2C15H29NO3.2C14H27NO3.C14H26O6.2C14H26O5/c2*1-14(2,3)9-8-13(18)19-10-12(17)16(7)11-15(4,5)6;2*1-13(2,3)8-7-12(17)18-9-11(16)15-10-14(4,5)6;1-13(2,3)19-9-17-11(15)7-8-12(16)18-10-20-14(4,5)6;2*1-13(2,3)9-17-11(15)7-8-12(16)18-10-19-14(4,5)6/h2*8-11H2,1-7H3;2*7-10H2,1-6H3,(H,15,16);7-10H2,1-6H3;2*7-10H2,1-6H3
InChIKeyMVSNKPFZAQZHKV-UHFFFAOYSA-N
MW1896.62 g/mol
LogP18.50
Rot. Bonds39

About bis[(2-methylpropan-2-yl)oxymethyl] butanedioate;bis([2-(2,2-dimethylpropylamino)-2-oxoethyl] 4,4-dimethylpentanoate);bis([2-[2,2-dimethylpropyl(methyl)amino]-2-oxoethyl] 4,4-dimethylpentanoate);bis(1-O-(2,2-dimethylpropyl) 4-O-[(2-methylpropan-2-yl)oxymethyl] butanedioate)

bis[(2-methylpropan-2-yl)oxymethyl] butanedioate;bis([2-(2,2-dimethylpropylamino)-2-oxoethyl] 4,4-dimethylpentanoate);bis([2-[2,2-dimethylpropyl(methyl)amino]-2-oxoethyl] 4,4-dimethylpentanoate);bis(1-O-(2,2-dimethylpropyl) 4-O-[(2-methylpropan-2-yl)oxymethyl] butanedioate) (PubChem CID 159685377) has the molecular formula C100H190N4O28 and a molecular weight of 1896.62 g/mol. Its IUPAC name is bis[(2-methylpropan-2-yl)oxymethyl] butanedioate;bis([2-(2,2-dimethylpropylamino)-2-oxoethyl] 4,4-dimethylpentanoate);bis([2-[2,2-dimethylpropyl(methyl)amino]-2-oxoethyl] 4,4-dimethylpentanoate);bis(1-O-(2,2-dimethylpropyl) 4-O-[(2-methylpropan-2-yl)oxymethyl] butanedioate).

Molecular Properties

Compound Namebis[(2-methylpropan-2-yl)oxymethyl] butanedioate;bis([2-(2,2-dimethylpropylamino)-2-oxoethyl] 4,4-dimethylpentanoate);bis([2-[2,2-dimethylpropyl(methyl)amino]-2-oxoethyl] 4,4-dimethylpentanoate);bis(1-O-(2,2-dimethylpropyl) 4-O-[(2-methylpropan-2-yl)oxymethyl] butanedioate)
PubChem CID159685377
Molecular FormulaC100H190N4O28
Molecular Weight1896.62 g/mol
Exact Mass1895.36
IUPAC Namebis[(2-methylpropan-2-yl)oxymethyl] butanedioate;bis([2-(2,2-dimethylpropylamino)-2-oxoethyl] 4,4-dimethylpentanoate);bis([2-[2,2-dimethylpropyl(methyl)amino]-2-oxoethyl] 4,4-dimethylpentanoate);bis(1-O-(2,2-dimethylpropyl) 4-O-[(2-methylpropan-2-yl)oxymethyl] butanedioate)
SMILESCC(C)(C)CCC(=O)OCC(=O)NCC(C)(C)C.CC(C)(C)CCC(=O)OCC(=O)NCC(C)(C)C.CC(C)(C)COC(=O)CCC(=O)OCOC(C)(C)C.CC(C)(C)COC(=O)CCC(=O)OCOC(C)(C)C.CC(C)(C)OCOC(=O)CCC(=O)OCOC(C)(C)C.CN(CC(C)(C)C)C(=O)COC(=O)CCC(C)(C)C.CN(CC(C)(C)C)C(=O)COC(=O)CCC(C)(C)C
InChIInChI=1S/2C15H29NO3.2C14H27NO3.C14H26O6.2C14H26O5/c2*1-14(2,3)9-8-13(18)19-10-12(17)16(7)11-15(4,5)6;2*1-13(2,3)8-7-12(17)18-9-11(16)15-10-14(4,5)6;1-13(2,3)19-9-17-11(15)7-8-12(16)18-10-20-14(4,5)6;2*1-13(2,3)9-17-11(15)7-8-12(16)18-10-19-14(4,5)6/h2*8-11H2,1-7H3;2*7-10H2,1-6H3,(H,15,16);7-10H2,1-6H3;2*7-10H2,1-6H3
InChIKeyMVSNKPFZAQZHKV-UHFFFAOYSA-N
XLogP18.50
TPSA398.74 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds39
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001896.62
LogP ≤ 518.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze bis[(2-methylpropan-2-yl)oxymethyl] butanedioate;bis([2-(2,2-dimethylpropylamino)-2-oxoethyl] 4,4-dimethylpentanoate);bis([2-[2,2-dimethylpropyl(methyl)amino]-2-oxoethyl] 4,4-dimethylpentanoate);bis(1-O-(2,2-dimethylpropyl) 4-O-[(2-methylpropan-2-yl)oxymethyl] butanedioate) with MolForge

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Related Compounds

[2-(2,2-dimethylpropylamino)-2-oxoethyl] 4,4-dimethylpentanoate
CID 159685378
ethyl 4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4-oxobutanoate
CID 60707003
ethyl 3-[methyl-[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]propanoate
CID 112603597
1,3-bis(2,2-dimethylpropyl)-1-methylurea
CID 110669430
N-tert-butyl-4,4-dimethylpentanamide;1-tert-butyl-3-(2,2-dimethylpropyl)urea;N-tert-butyl-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 161032007
2,2,2-trichloroethyl 4,4-dimethylpentanoate
CID 58459608
N-[2-(dimethylamino)-2-methylpropyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604358
3-[2,2-dimethylpropyl(methyl)amino]-3-oxopropanoic acid
CID 62232473
ethyl 4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-4-oxobutanoate
CID 103839873
N-(2,2-dimethylpropyl)-2-[[2-[(2-hydroperoxyacetyl)amino]acetyl]amino]acetamide
CID 166997753
2,2-dimethylpropyl 5,5-dimethyl-4-oxohexanoate
CID 90394220
N-ethyl-N-methyl-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604773

Frequently Asked Questions

What is the IUPAC name of bis[(2-methylpropan-2-yl)oxymethyl] butanedioate;bis([2-(2,2-dimethylpropylamino)-2-oxoethyl] 4,4-dimethylpentanoate);bis([2-[2,2-dimethylpropyl(methyl)amino]-2-oxoethyl] 4,4-dimethylpentanoate);bis(1-O-(2,2-dimethylpropyl) 4-O-[(2-methylpropan-2-yl)oxymethyl] butanedioate)?
The IUPAC name of bis[(2-methylpropan-2-yl)oxymethyl] butanedioate;bis([2-(2,2-dimethylpropylamino)-2-oxoethyl] 4,4-dimethylpentanoate);bis([2-[2,2-dimethylpropyl(methyl)amino]-2-oxoethyl] 4,4-dimethylpentanoate);bis(1-O-(2,2-dimethylpropyl) 4-O-[(2-methylpropan-2-yl)oxymethyl] butanedioate) (CID 159685377) is bis[(2-methylpropan-2-yl)oxymethyl] butanedioate;bis([2-(2,2-dimethylpropylamino)-2-oxoethyl] 4,4-dimethylpentanoate);bis([2-[2,2-dimethylpropyl(methyl)amino]-2-oxoethyl] 4,4-dimethylpentanoate);bis(1-O-(2,2-dimethylpropyl) 4-O-[(2-methylpropan-2-yl)oxymethyl] butanedioate).
What is the SMILES notation for bis[(2-methylpropan-2-yl)oxymethyl] butanedioate;bis([2-(2,2-dimethylpropylamino)-2-oxoethyl] 4,4-dimethylpentanoate);bis([2-[2,2-dimethylpropyl(methyl)amino]-2-oxoethyl] 4,4-dimethylpentanoate);bis(1-O-(2,2-dimethylpropyl) 4-O-[(2-methylpropan-2-yl)oxymethyl] butanedioate)?
The canonical SMILES for bis[(2-methylpropan-2-yl)oxymethyl] butanedioate;bis([2-(2,2-dimethylpropylamino)-2-oxoethyl] 4,4-dimethylpentanoate);bis([2-[2,2-dimethylpropyl(methyl)amino]-2-oxoethyl] 4,4-dimethylpentanoate);bis(1-O-(2,2-dimethylpropyl) 4-O-[(2-methylpropan-2-yl)oxymethyl] butanedioate) is CC(C)(C)CCC(=O)OCC(=O)NCC(C)(C)C.CC(C)(C)CCC(=O)OCC(=O)NCC(C)(C)C.CC(C)(C)COC(=O)CCC(=O)OCOC(C)(C)C.CC(C)(C)COC(=O)CCC(=O)OCOC(C)(C)C.CC(C)(C)OCOC(=O)CCC(=O)OCOC(C)(C)C.CN(CC(C)(C)C)C(=O)COC(=O)CCC(C)(C)C.CN(CC(C)(C)C)C(=O)COC(=O)CCC(C)(C)C.
What is the InChIKey of bis[(2-methylpropan-2-yl)oxymethyl] butanedioate;bis([2-(2,2-dimethylpropylamino)-2-oxoethyl] 4,4-dimethylpentanoate);bis([2-[2,2-dimethylpropyl(methyl)amino]-2-oxoethyl] 4,4-dimethylpentanoate);bis(1-O-(2,2-dimethylpropyl) 4-O-[(2-methylpropan-2-yl)oxymethyl] butanedioate)?
The InChIKey is MVSNKPFZAQZHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H29NO3.2C14H27NO3.C14H26O6.2C14H26O5/c2*1-14(2,3)9-8-13(18)19-10-12(17)16(7)11-15(4,5)6;2*1-13(2,3)8-7-12(17)18-9-11(16)15-10-14(4,5)6;1-13(2,3)19-9-17-11(15)7-8-12(16)18-10-20-14(4,5)6;2*1-13(2,3)9-17-11(15)7-8-12(16)18-10-19-14(4,5)6/h2*8-11H2,1-7H3;2*7-10H2,1-6H3,(H,15,16);7-10H2,1-6H3;2*7-10H2,1-6H3.
What are the key properties of bis[(2-methylpropan-2-yl)oxymethyl] butanedioate;bis([2-(2,2-dimethylpropylamino)-2-oxoethyl] 4,4-dimethylpentanoate);bis([2-[2,2-dimethylpropyl(methyl)amino]-2-oxoethyl] 4,4-dimethylpentanoate);bis(1-O-(2,2-dimethylpropyl) 4-O-[(2-methylpropan-2-yl)oxymethyl] butanedioate)?
bis[(2-methylpropan-2-yl)oxymethyl] butanedioate;bis([2-(2,2-dimethylpropylamino)-2-oxoethyl] 4,4-dimethylpentanoate);bis([2-[2,2-dimethylpropyl(methyl)amino]-2-oxoethyl] 4,4-dimethylpentanoate);bis(1-O-(2,2-dimethylpropyl) 4-O-[(2-methylpropan-2-yl)oxymethyl] butanedioate) has a molecular weight of 1896.62 g/mol, XLogP of 18.50, 39 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2-methylpropan-2-yl)oxymethyl] butanedioate;bis([2-(2,2-dimethylpropylamino)-2-oxoethyl] 4,4-dimethylpentanoate);bis([2-[2,2-dimethylpropyl(methyl)amino]-2-oxoethyl] 4,4-dimethylpentanoate);bis(1-O-(2,2-dimethylpropyl) 4-O-[(2-methylpropan-2-yl)oxymethyl] butanedioate) is sourced from PubChem (CID 159685377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).