4-O-tert-butyl 1-O-methyl 2-methoxybutanedioate;3,5-dimethoxy-5-oxopentanoic acid;dimethyl 3-methoxypentanedioate;4-O-ethyl 1-O-methyl 2-methoxybutanedioate;1-O-ethyl 5-O-methyl 3-methoxypentanedioate;1-O-methyl 4-O-propan-2-yl 2-methoxybutanedioate;1-O-methyl 5-O-propan-2-yl 3-methoxypentanedioate

C61H108O35 — CID 158458890

IUPAC4-O-tert-butyl 1-O-methyl 2-methoxybutanedioate;3,5-dimethoxy-5-oxopentanoic acid;dimethyl 3-methoxypentanedioate;4-O-ethyl 1-O-methyl 2-methoxybutanedioate;1-O-ethyl 5-O-methyl 3-methoxypentanedioate;1-O-methyl 4-O-propan-2-yl 2-methoxybutanedioate;1-O-methyl 5-O-propan-2-yl 3-methoxypentanedioate
SMILESCCOC(=O)CC(CC(=O)OC)OC.CCOC(=O)CC(OC)C(=O)OC.COC(=O)C(CC(=O)OC(C)(C)C)OC.COC(=O)C(CC(=O)OC(C)C)OC.COC(=O)CC(CC(=O)O)OC.COC(=O)CC(CC(=O)OC(C)C)OC.COC(=O)CC(CC(=O)OC)OC
InChIInChI=1S/2C10H18O5.2C9H16O5.2C8H14O5.C7H12O5/c1-10(2,3)15-8(11)6-7(13-4)9(12)14-5;1-7(2)15-10(12)6-8(13-3)5-9(11)14-4;1-6(2)14-8(10)5-7(12-3)9(11)13-4;1-4-14-9(11)6-7(12-2)5-8(10)13-3;1-11-6(4-7(9)12-2)5-8(10)13-3;1-4-13-7(9)5-6(11-2)8(10)12-3;1-11-5(3-6(8)9)4-7(10)12-2/h7H,6H2,1-5H3;7-8H,5-6H2,1-4H3;6-7H,5H2,1-4H3;7H,4-6H2,1-3H3;2*6H,4-5H2,1-3H3;5H,3-4H2,1-2H3,(H,8,9)
InChIKeyCTVOUKGCQNHQLX-UHFFFAOYSA-N
MW1401.50 g/mol
LogP3.14
Rot. Bonds36

About 4-O-tert-butyl 1-O-methyl 2-methoxybutanedioate;3,5-dimethoxy-5-oxopentanoic acid;dimethyl 3-methoxypentanedioate;4-O-ethyl 1-O-methyl 2-methoxybutanedioate;1-O-ethyl 5-O-methyl 3-methoxypentanedioate;1-O-methyl 4-O-propan-2-yl 2-methoxybutanedioate;1-O-methyl 5-O-propan-2-yl 3-methoxypentanedioate

4-O-tert-butyl 1-O-methyl 2-methoxybutanedioate;3,5-dimethoxy-5-oxopentanoic acid;dimethyl 3-methoxypentanedioate;4-O-ethyl 1-O-methyl 2-methoxybutanedioate;1-O-ethyl 5-O-methyl 3-methoxypentanedioate;1-O-methyl 4-O-propan-2-yl 2-methoxybutanedioate;1-O-methyl 5-O-propan-2-yl 3-methoxypentanedioate (PubChem CID 158458890) has the molecular formula C61H108O35 and a molecular weight of 1401.50 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl 2-methoxybutanedioate;3,5-dimethoxy-5-oxopentanoic acid;dimethyl 3-methoxypentanedioate;4-O-ethyl 1-O-methyl 2-methoxybutanedioate;1-O-ethyl 5-O-methyl 3-methoxypentanedioate;1-O-methyl 4-O-propan-2-yl 2-methoxybutanedioate;1-O-methyl 5-O-propan-2-yl 3-methoxypentanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl 2-methoxybutanedioate;3,5-dimethoxy-5-oxopentanoic acid;dimethyl 3-methoxypentanedioate;4-O-ethyl 1-O-methyl 2-methoxybutanedioate;1-O-ethyl 5-O-methyl 3-methoxypentanedioate;1-O-methyl 4-O-propan-2-yl 2-methoxybutanedioate;1-O-methyl 5-O-propan-2-yl 3-methoxypentanedioate
PubChem CID158458890
Molecular FormulaC61H108O35
Molecular Weight1401.50 g/mol
Exact Mass1400.67
IUPAC Name4-O-tert-butyl 1-O-methyl 2-methoxybutanedioate;3,5-dimethoxy-5-oxopentanoic acid;dimethyl 3-methoxypentanedioate;4-O-ethyl 1-O-methyl 2-methoxybutanedioate;1-O-ethyl 5-O-methyl 3-methoxypentanedioate;1-O-methyl 4-O-propan-2-yl 2-methoxybutanedioate;1-O-methyl 5-O-propan-2-yl 3-methoxypentanedioate
SMILESCCOC(=O)CC(CC(=O)OC)OC.CCOC(=O)CC(OC)C(=O)OC.COC(=O)C(CC(=O)OC(C)(C)C)OC.COC(=O)C(CC(=O)OC(C)C)OC.COC(=O)CC(CC(=O)O)OC.COC(=O)CC(CC(=O)OC(C)C)OC.COC(=O)CC(CC(=O)OC)OC
InChIInChI=1S/2C10H18O5.2C9H16O5.2C8H14O5.C7H12O5/c1-10(2,3)15-8(11)6-7(13-4)9(12)14-5;1-7(2)15-10(12)6-8(13-3)5-9(11)14-4;1-6(2)14-8(10)5-7(12-3)9(11)13-4;1-4-14-9(11)6-7(12-2)5-8(10)13-3;1-11-6(4-7(9)12-2)5-8(10)13-3;1-4-13-7(9)5-6(11-2)8(10)12-3;1-11-5(3-6(8)9)4-7(10)12-2/h7H,6H2,1-5H3;7-8H,5-6H2,1-4H3;6-7H,5H2,1-4H3;7H,4-6H2,1-3H3;2*6H,4-5H2,1-3H3;5H,3-4H2,1-2H3,(H,8,9)
InChIKeyCTVOUKGCQNHQLX-UHFFFAOYSA-N
XLogP3.14
TPSA443.81 Ų
H-Bond Donors1
H-Bond Acceptors34
Rotatable Bonds36
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001401.50
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 4-O-tert-butyl 1-O-methyl 2-methoxybutanedioate;3,5-dimethoxy-5-oxopentanoic acid;dimethyl 3-methoxypentanedioate;4-O-ethyl 1-O-methyl 2-methoxybutanedioate;1-O-ethyl 5-O-methyl 3-methoxypentanedioate;1-O-methyl 4-O-propan-2-yl 2-methoxybutanedioate;1-O-methyl 5-O-propan-2-yl 3-methoxypentanedioate with MolForge

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Related Compounds

(3R)-3,5-dimethoxy-5-oxopentanoic acid
CID 14895219
dipropan-2-yl 2-methoxybutanedioate
CID 139989231
tert-butyl 4-amino-3-methoxybutanoate
CID 102921115
(2S)-2-(2-ethoxy-2-oxoethoxy)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 121340278
2-(2-ethoxy-2-oxoethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 87734415
tert-butyl 2-[10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]anthracen-9-yl]oxyacetate;ethyl 2-[10-(2-ethoxy-2-oxoethoxy)anthracen-9-yl]oxyacetate;methyl 2-[10-(2-methoxy-2-oxoethoxy)anthracen-9-yl]oxyacetate;propan-2-yl 2-[10-(2-oxo-2-propan-2-yloxyethoxy)anthracen-9-yl]oxyacetate
CID 164966943
1-O-ethyl 5-O-methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 122217658
propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 22406400
(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 139971647
1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 171364156
[1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium
CID 123691775
methyl (3R)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 54023912

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl 2-methoxybutanedioate;3,5-dimethoxy-5-oxopentanoic acid;dimethyl 3-methoxypentanedioate;4-O-ethyl 1-O-methyl 2-methoxybutanedioate;1-O-ethyl 5-O-methyl 3-methoxypentanedioate;1-O-methyl 4-O-propan-2-yl 2-methoxybutanedioate;1-O-methyl 5-O-propan-2-yl 3-methoxypentanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-methyl 2-methoxybutanedioate;3,5-dimethoxy-5-oxopentanoic acid;dimethyl 3-methoxypentanedioate;4-O-ethyl 1-O-methyl 2-methoxybutanedioate;1-O-ethyl 5-O-methyl 3-methoxypentanedioate;1-O-methyl 4-O-propan-2-yl 2-methoxybutanedioate;1-O-methyl 5-O-propan-2-yl 3-methoxypentanedioate (CID 158458890) is 4-O-tert-butyl 1-O-methyl 2-methoxybutanedioate;3,5-dimethoxy-5-oxopentanoic acid;dimethyl 3-methoxypentanedioate;4-O-ethyl 1-O-methyl 2-methoxybutanedioate;1-O-ethyl 5-O-methyl 3-methoxypentanedioate;1-O-methyl 4-O-propan-2-yl 2-methoxybutanedioate;1-O-methyl 5-O-propan-2-yl 3-methoxypentanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl 2-methoxybutanedioate;3,5-dimethoxy-5-oxopentanoic acid;dimethyl 3-methoxypentanedioate;4-O-ethyl 1-O-methyl 2-methoxybutanedioate;1-O-ethyl 5-O-methyl 3-methoxypentanedioate;1-O-methyl 4-O-propan-2-yl 2-methoxybutanedioate;1-O-methyl 5-O-propan-2-yl 3-methoxypentanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl 2-methoxybutanedioate;3,5-dimethoxy-5-oxopentanoic acid;dimethyl 3-methoxypentanedioate;4-O-ethyl 1-O-methyl 2-methoxybutanedioate;1-O-ethyl 5-O-methyl 3-methoxypentanedioate;1-O-methyl 4-O-propan-2-yl 2-methoxybutanedioate;1-O-methyl 5-O-propan-2-yl 3-methoxypentanedioate is CCOC(=O)CC(CC(=O)OC)OC.CCOC(=O)CC(OC)C(=O)OC.COC(=O)C(CC(=O)OC(C)(C)C)OC.COC(=O)C(CC(=O)OC(C)C)OC.COC(=O)CC(CC(=O)O)OC.COC(=O)CC(CC(=O)OC(C)C)OC.COC(=O)CC(CC(=O)OC)OC.
What is the InChIKey of 4-O-tert-butyl 1-O-methyl 2-methoxybutanedioate;3,5-dimethoxy-5-oxopentanoic acid;dimethyl 3-methoxypentanedioate;4-O-ethyl 1-O-methyl 2-methoxybutanedioate;1-O-ethyl 5-O-methyl 3-methoxypentanedioate;1-O-methyl 4-O-propan-2-yl 2-methoxybutanedioate;1-O-methyl 5-O-propan-2-yl 3-methoxypentanedioate?
The InChIKey is CTVOUKGCQNHQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H18O5.2C9H16O5.2C8H14O5.C7H12O5/c1-10(2,3)15-8(11)6-7(13-4)9(12)14-5;1-7(2)15-10(12)6-8(13-3)5-9(11)14-4;1-6(2)14-8(10)5-7(12-3)9(11)13-4;1-4-14-9(11)6-7(12-2)5-8(10)13-3;1-11-6(4-7(9)12-2)5-8(10)13-3;1-4-13-7(9)5-6(11-2)8(10)12-3;1-11-5(3-6(8)9)4-7(10)12-2/h7H,6H2,1-5H3;7-8H,5-6H2,1-4H3;6-7H,5H2,1-4H3;7H,4-6H2,1-3H3;2*6H,4-5H2,1-3H3;5H,3-4H2,1-2H3,(H,8,9).
What are the key properties of 4-O-tert-butyl 1-O-methyl 2-methoxybutanedioate;3,5-dimethoxy-5-oxopentanoic acid;dimethyl 3-methoxypentanedioate;4-O-ethyl 1-O-methyl 2-methoxybutanedioate;1-O-ethyl 5-O-methyl 3-methoxypentanedioate;1-O-methyl 4-O-propan-2-yl 2-methoxybutanedioate;1-O-methyl 5-O-propan-2-yl 3-methoxypentanedioate?
4-O-tert-butyl 1-O-methyl 2-methoxybutanedioate;3,5-dimethoxy-5-oxopentanoic acid;dimethyl 3-methoxypentanedioate;4-O-ethyl 1-O-methyl 2-methoxybutanedioate;1-O-ethyl 5-O-methyl 3-methoxypentanedioate;1-O-methyl 4-O-propan-2-yl 2-methoxybutanedioate;1-O-methyl 5-O-propan-2-yl 3-methoxypentanedioate has a molecular weight of 1401.50 g/mol, XLogP of 3.14, 36 rotatable bonds, 1 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-methyl 2-methoxybutanedioate;3,5-dimethoxy-5-oxopentanoic acid;dimethyl 3-methoxypentanedioate;4-O-ethyl 1-O-methyl 2-methoxybutanedioate;1-O-ethyl 5-O-methyl 3-methoxypentanedioate;1-O-methyl 4-O-propan-2-yl 2-methoxybutanedioate;1-O-methyl 5-O-propan-2-yl 3-methoxypentanedioate is sourced from PubChem (CID 158458890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).