2-azido-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,4-dimethyl-5-oxopentanoic acid;1-O-[2-[2-(2-azidoethoxy)ethoxy]ethyl] 5-O-tert-butyl 4-azido-2,2-dimethylpentanedioate

C30H52N12O12 — CID 123238672

IUPAC2-azido-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,4-dimethyl-5-oxopentanoic acid;1-O-[2-[2-(2-azidoethoxy)ethoxy]ethyl] 5-O-tert-butyl 4-azido-2,2-dimethylpentanedioate
SMILESCC(C)(C)OC(=O)C(CC(C)(C)C(=O)OCCOCCOCCN=[N+]=[N-])N=[N+]=[N-].CC(C)(CC(N=[N+]=[N-])C(=O)O)C(=O)OCCOCCOCCN=[N+]=[N-]
InChIInChI=1S/C17H30N6O6.C13H22N6O6/c1-16(2,3)29-14(24)13(21-23-19)12-17(4,5)15(25)28-11-10-27-9-8-26-7-6-20-22-18;1-13(2,9-10(11(20)21)17-19-15)12(22)25-8-7-24-6-5-23-4-3-16-18-14/h13H,6-12H2,1-5H3;10H,3-9H2,1-2H3,(H,20,21)
InChIKeyCEXJANFVUXAMLH-UHFFFAOYSA-N
MW772.82 g/mol
LogP5.36
Rot. Bonds28

About 2-azido-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,4-dimethyl-5-oxopentanoic acid;1-O-[2-[2-(2-azidoethoxy)ethoxy]ethyl] 5-O-tert-butyl 4-azido-2,2-dimethylpentanedioate

2-azido-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,4-dimethyl-5-oxopentanoic acid;1-O-[2-[2-(2-azidoethoxy)ethoxy]ethyl] 5-O-tert-butyl 4-azido-2,2-dimethylpentanedioate (PubChem CID 123238672) has the molecular formula C30H52N12O12 and a molecular weight of 772.82 g/mol. Its IUPAC name is 2-azido-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,4-dimethyl-5-oxopentanoic acid;1-O-[2-[2-(2-azidoethoxy)ethoxy]ethyl] 5-O-tert-butyl 4-azido-2,2-dimethylpentanedioate.

Molecular Properties

Compound Name2-azido-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,4-dimethyl-5-oxopentanoic acid;1-O-[2-[2-(2-azidoethoxy)ethoxy]ethyl] 5-O-tert-butyl 4-azido-2,2-dimethylpentanedioate
PubChem CID123238672
Molecular FormulaC30H52N12O12
Molecular Weight772.82 g/mol
Exact Mass772.38
IUPAC Name2-azido-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,4-dimethyl-5-oxopentanoic acid;1-O-[2-[2-(2-azidoethoxy)ethoxy]ethyl] 5-O-tert-butyl 4-azido-2,2-dimethylpentanedioate
SMILESCC(C)(C)OC(=O)C(CC(C)(C)C(=O)OCCOCCOCCN=[N+]=[N-])N=[N+]=[N-].CC(C)(CC(N=[N+]=[N-])C(=O)O)C(=O)OCCOCCOCCN=[N+]=[N-]
InChIInChI=1S/C17H30N6O6.C13H22N6O6/c1-16(2,3)29-14(24)13(21-23-19)12-17(4,5)15(25)28-11-10-27-9-8-26-7-6-20-22-18;1-13(2,9-10(11(20)21)17-19-15)12(22)25-8-7-24-6-5-23-4-3-16-18-14/h13H,6-12H2,1-5H3;10H,3-9H2,1-2H3,(H,20,21)
InChIKeyCEXJANFVUXAMLH-UHFFFAOYSA-N
XLogP5.36
TPSA348.16 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.82
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 170910731
tert-butyl N-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]carbamate
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tert-butyl N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]carbamate
CID 91809469
2-[4-azido-5-(2-hydroxyethoxy)-2,2-dimethyl-5-oxopentanoyl]oxyethoxy-hydroxy-oxophosphanium
CID 90349128
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,3-dimethylbutanoic acid
CID 176888922
2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl acetate
CID 163629777
sodium;(2S)-2-azido-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;azide
CID 157049531
tert-butyl N-[2-(2-azidoethoxy)ethyl]-N-ethylcarbamate
CID 166715036
ethyl 4-azido-2,2-dimethylbutanoate
CID 150968965
tert-butyl (2S)-2-amino-5-azidopentanoate
CID 150134039
3-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
CID 126480426
tert-butyl 3-[2-[2-[2-[bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 131709282

Frequently Asked Questions

What is the IUPAC name of 2-azido-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,4-dimethyl-5-oxopentanoic acid;1-O-[2-[2-(2-azidoethoxy)ethoxy]ethyl] 5-O-tert-butyl 4-azido-2,2-dimethylpentanedioate?
The IUPAC name of 2-azido-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,4-dimethyl-5-oxopentanoic acid;1-O-[2-[2-(2-azidoethoxy)ethoxy]ethyl] 5-O-tert-butyl 4-azido-2,2-dimethylpentanedioate (CID 123238672) is 2-azido-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,4-dimethyl-5-oxopentanoic acid;1-O-[2-[2-(2-azidoethoxy)ethoxy]ethyl] 5-O-tert-butyl 4-azido-2,2-dimethylpentanedioate.
What is the SMILES notation for 2-azido-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,4-dimethyl-5-oxopentanoic acid;1-O-[2-[2-(2-azidoethoxy)ethoxy]ethyl] 5-O-tert-butyl 4-azido-2,2-dimethylpentanedioate?
The canonical SMILES for 2-azido-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,4-dimethyl-5-oxopentanoic acid;1-O-[2-[2-(2-azidoethoxy)ethoxy]ethyl] 5-O-tert-butyl 4-azido-2,2-dimethylpentanedioate is CC(C)(C)OC(=O)C(CC(C)(C)C(=O)OCCOCCOCCN=[N+]=[N-])N=[N+]=[N-].CC(C)(CC(N=[N+]=[N-])C(=O)O)C(=O)OCCOCCOCCN=[N+]=[N-].
What is the InChIKey of 2-azido-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,4-dimethyl-5-oxopentanoic acid;1-O-[2-[2-(2-azidoethoxy)ethoxy]ethyl] 5-O-tert-butyl 4-azido-2,2-dimethylpentanedioate?
The InChIKey is CEXJANFVUXAMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O6.C13H22N6O6/c1-16(2,3)29-14(24)13(21-23-19)12-17(4,5)15(25)28-11-10-27-9-8-26-7-6-20-22-18;1-13(2,9-10(11(20)21)17-19-15)12(22)25-8-7-24-6-5-23-4-3-16-18-14/h13H,6-12H2,1-5H3;10H,3-9H2,1-2H3,(H,20,21).
What are the key properties of 2-azido-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,4-dimethyl-5-oxopentanoic acid;1-O-[2-[2-(2-azidoethoxy)ethoxy]ethyl] 5-O-tert-butyl 4-azido-2,2-dimethylpentanedioate?
2-azido-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,4-dimethyl-5-oxopentanoic acid;1-O-[2-[2-(2-azidoethoxy)ethoxy]ethyl] 5-O-tert-butyl 4-azido-2,2-dimethylpentanedioate has a molecular weight of 772.82 g/mol, XLogP of 5.36, 28 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,4-dimethyl-5-oxopentanoic acid;1-O-[2-[2-(2-azidoethoxy)ethoxy]ethyl] 5-O-tert-butyl 4-azido-2,2-dimethylpentanedioate is sourced from PubChem (CID 123238672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).