2-acetyloxyacetic acid;benzyl 5-(2-acetyloxyacetyl)oxy-4-oxopentanoate;benzyl 2-aminoacetate;1-O-benzyl 4-O-tert-butyl butanedioate;benzyl 5-chloro-4-oxopentanoate;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C64H82ClNO24 — CID 162054257

IUPAC2-acetyloxyacetic acid;benzyl 5-(2-acetyloxyacetyl)oxy-4-oxopentanoate;benzyl 2-aminoacetate;1-O-benzyl 4-O-tert-butyl butanedioate;benzyl 5-chloro-4-oxopentanoate;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(=O)OCC(=O)O.CC(=O)OCC(=O)OCC(=O)CCC(=O)OCc1ccccc1.CC(C)(C)OC(=O)CCC(=O)O.CC(C)(C)OC(=O)CCC(=O)OCc1ccccc1.NCC(=O)OCc1ccccc1.O=C(CCl)CCC(=O)OCc1ccccc1
InChIInChI=1S/C16H18O7.C15H20O4.C12H13ClO3.C9H11NO2.C8H14O4.C4H6O4/c1-12(17)21-11-16(20)23-10-14(18)7-8-15(19)22-9-13-5-3-2-4-6-13;1-15(2,3)19-14(17)10-9-13(16)18-11-12-7-5-4-6-8-12;13-8-11(14)6-7-12(15)16-9-10-4-2-1-3-5-10;10-6-9(11)12-7-8-4-2-1-3-5-8;1-8(2,3)12-7(11)5-4-6(9)10;1-3(5)8-2-4(6)7/h2-6H,7-11H2,1H3;4-8H,9-11H2,1-3H3;1-5H,6-9H2;1-5H,6-7,10H2;4-5H2,1-3H3,(H,9,10);2H2,1H3,(H,6,7)
InChIKeyYYYSTKHYVAHPTI-UHFFFAOYSA-N
MW1284.80 g/mol
LogP7.87
Rot. Bonds28

About 2-acetyloxyacetic acid;benzyl 5-(2-acetyloxyacetyl)oxy-4-oxopentanoate;benzyl 2-aminoacetate;1-O-benzyl 4-O-tert-butyl butanedioate;benzyl 5-chloro-4-oxopentanoate;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

2-acetyloxyacetic acid;benzyl 5-(2-acetyloxyacetyl)oxy-4-oxopentanoate;benzyl 2-aminoacetate;1-O-benzyl 4-O-tert-butyl butanedioate;benzyl 5-chloro-4-oxopentanoate;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 162054257) has the molecular formula C64H82ClNO24 and a molecular weight of 1284.80 g/mol. Its IUPAC name is 2-acetyloxyacetic acid;benzyl 5-(2-acetyloxyacetyl)oxy-4-oxopentanoate;benzyl 2-aminoacetate;1-O-benzyl 4-O-tert-butyl butanedioate;benzyl 5-chloro-4-oxopentanoate;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-acetyloxyacetic acid;benzyl 5-(2-acetyloxyacetyl)oxy-4-oxopentanoate;benzyl 2-aminoacetate;1-O-benzyl 4-O-tert-butyl butanedioate;benzyl 5-chloro-4-oxopentanoate;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID162054257
Molecular FormulaC64H82ClNO24
Molecular Weight1284.80 g/mol
Exact Mass1283.49
IUPAC Name2-acetyloxyacetic acid;benzyl 5-(2-acetyloxyacetyl)oxy-4-oxopentanoate;benzyl 2-aminoacetate;1-O-benzyl 4-O-tert-butyl butanedioate;benzyl 5-chloro-4-oxopentanoate;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(=O)OCC(=O)O.CC(=O)OCC(=O)OCC(=O)CCC(=O)OCc1ccccc1.CC(C)(C)OC(=O)CCC(=O)O.CC(C)(C)OC(=O)CCC(=O)OCc1ccccc1.NCC(=O)OCc1ccccc1.O=C(CCl)CCC(=O)OCc1ccccc1
InChIInChI=1S/C16H18O7.C15H20O4.C12H13ClO3.C9H11NO2.C8H14O4.C4H6O4/c1-12(17)21-11-16(20)23-10-14(18)7-8-15(19)22-9-13-5-3-2-4-6-13;1-15(2,3)19-14(17)10-9-13(16)18-11-12-7-5-4-6-8-12;13-8-11(14)6-7-12(15)16-9-10-4-2-1-3-5-10;10-6-9(11)12-7-8-4-2-1-3-5-8;1-8(2,3)12-7(11)5-4-6(9)10;1-3(5)8-2-4(6)7/h2-6H,7-11H2,1H3;4-8H,9-11H2,1-3H3;1-5H,6-9H2;1-5H,6-7,10H2;4-5H2,1-3H3,(H,9,10);2H2,1H3,(H,6,7)
InChIKeyYYYSTKHYVAHPTI-UHFFFAOYSA-N
XLogP7.87
TPSA371.46 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds28
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001284.80
LogP ≤ 57.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 2-acetyloxyacetic acid;benzyl 5-(2-acetyloxyacetyl)oxy-4-oxopentanoate;benzyl 2-aminoacetate;1-O-benzyl 4-O-tert-butyl butanedioate;benzyl 5-chloro-4-oxopentanoate;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid with MolForge

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Related Compounds

benzyl 5-chloro-4-oxopentanoate
CID 150288604
benzyl 5-amino-4-oxopentanoate;2-chloroacetic acid
CID 130277259
benzyl 6-chloro-5-oxohexanoate
CID 170561744
dibenzyl 4-oxoheptanedioate
CID 14639376
benzyl 2-aminoacetate
CID 122130027
4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] butanedioate;1,1,1-trifluoropropan-2-one
CID 91201877
tert-butyl 4-oxo-5-phenylpentanoate
CID 119056831
benzyl carbamate;tert-butyl 3-fluoropropanoate
CID 142900650
benzyl 2-aminoacetate;hydrochloride
CID 11701227
benzyl 3-aminopropanoate;benzyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 158050114
benzyl 4-oxoheptanoate
CID 172815327
5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyacetic acid;benzyl 5-(2-acetyloxyacetyl)oxy-4-oxopentanoate;benzyl 2-aminoacetate;1-O-benzyl 4-O-tert-butyl butanedioate;benzyl 5-chloro-4-oxopentanoate;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of 2-acetyloxyacetic acid;benzyl 5-(2-acetyloxyacetyl)oxy-4-oxopentanoate;benzyl 2-aminoacetate;1-O-benzyl 4-O-tert-butyl butanedioate;benzyl 5-chloro-4-oxopentanoate;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 162054257) is 2-acetyloxyacetic acid;benzyl 5-(2-acetyloxyacetyl)oxy-4-oxopentanoate;benzyl 2-aminoacetate;1-O-benzyl 4-O-tert-butyl butanedioate;benzyl 5-chloro-4-oxopentanoate;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for 2-acetyloxyacetic acid;benzyl 5-(2-acetyloxyacetyl)oxy-4-oxopentanoate;benzyl 2-aminoacetate;1-O-benzyl 4-O-tert-butyl butanedioate;benzyl 5-chloro-4-oxopentanoate;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for 2-acetyloxyacetic acid;benzyl 5-(2-acetyloxyacetyl)oxy-4-oxopentanoate;benzyl 2-aminoacetate;1-O-benzyl 4-O-tert-butyl butanedioate;benzyl 5-chloro-4-oxopentanoate;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(=O)OCC(=O)O.CC(=O)OCC(=O)OCC(=O)CCC(=O)OCc1ccccc1.CC(C)(C)OC(=O)CCC(=O)O.CC(C)(C)OC(=O)CCC(=O)OCc1ccccc1.NCC(=O)OCc1ccccc1.O=C(CCl)CCC(=O)OCc1ccccc1.
What is the InChIKey of 2-acetyloxyacetic acid;benzyl 5-(2-acetyloxyacetyl)oxy-4-oxopentanoate;benzyl 2-aminoacetate;1-O-benzyl 4-O-tert-butyl butanedioate;benzyl 5-chloro-4-oxopentanoate;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is YYYSTKHYVAHPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O7.C15H20O4.C12H13ClO3.C9H11NO2.C8H14O4.C4H6O4/c1-12(17)21-11-16(20)23-10-14(18)7-8-15(19)22-9-13-5-3-2-4-6-13;1-15(2,3)19-14(17)10-9-13(16)18-11-12-7-5-4-6-8-12;13-8-11(14)6-7-12(15)16-9-10-4-2-1-3-5-10;10-6-9(11)12-7-8-4-2-1-3-5-8;1-8(2,3)12-7(11)5-4-6(9)10;1-3(5)8-2-4(6)7/h2-6H,7-11H2,1H3;4-8H,9-11H2,1-3H3;1-5H,6-9H2;1-5H,6-7,10H2;4-5H2,1-3H3,(H,9,10);2H2,1H3,(H,6,7).
What are the key properties of 2-acetyloxyacetic acid;benzyl 5-(2-acetyloxyacetyl)oxy-4-oxopentanoate;benzyl 2-aminoacetate;1-O-benzyl 4-O-tert-butyl butanedioate;benzyl 5-chloro-4-oxopentanoate;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
2-acetyloxyacetic acid;benzyl 5-(2-acetyloxyacetyl)oxy-4-oxopentanoate;benzyl 2-aminoacetate;1-O-benzyl 4-O-tert-butyl butanedioate;benzyl 5-chloro-4-oxopentanoate;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 1284.80 g/mol, XLogP of 7.87, 28 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyacetic acid;benzyl 5-(2-acetyloxyacetyl)oxy-4-oxopentanoate;benzyl 2-aminoacetate;1-O-benzyl 4-O-tert-butyl butanedioate;benzyl 5-chloro-4-oxopentanoate;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 162054257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).