3-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] 1-O-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] propanedioate

C23H43NO10 — CID 11569485

IUPAC3-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] 1-O-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] propanedioate
SMILESCOCCOCCOCCOCCOC(=O)CC(=O)OCCCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C23H43NO10/c1-23(2,3)34-22(27)24-9-7-5-6-8-10-32-20(25)19-21(26)33-18-17-31-16-15-30-14-13-29-12-11-28-4/h5-19H2,1-4H3,(H,24,27)
InChIKeyNEBQFLTUQNMOPD-UHFFFAOYSA-N
MW493.59 g/mol
LogP2.24
Rot. Bonds21

About 3-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] 1-O-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] propanedioate

3-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] 1-O-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] propanedioate (PubChem CID 11569485) has the molecular formula C23H43NO10 and a molecular weight of 493.59 g/mol. Its IUPAC name is 3-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] 1-O-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] propanedioate.

Molecular Properties

Compound Name3-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] 1-O-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] propanedioate
PubChem CID11569485
Molecular FormulaC23H43NO10
Molecular Weight493.59 g/mol
Exact Mass493.29
IUPAC Name3-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] 1-O-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] propanedioate
SMILESCOCCOCCOCCOCCOC(=O)CC(=O)OCCCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C23H43NO10/c1-23(2,3)34-22(27)24-9-7-5-6-8-10-32-20(25)19-21(26)33-18-17-31-16-15-30-14-13-29-12-11-28-4/h5-19H2,1-4H3,(H,24,27)
InChIKeyNEBQFLTUQNMOPD-UHFFFAOYSA-N
XLogP2.24
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(2-methoxyethoxy)butyl]carbamate
CID 58725633
tert-butyl N-[2-[[N-[4-(2-methoxyethoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885517
tert-butyl N-[2-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170538962
tert-butyl N-[3-(2-aminoethoxy)propyl]carbamate
CID 87187149
tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
CID 159460097
tert-butyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate
CID 138695989
tert-butyl N-[4-(2-iodoethoxy)butyl]carbamate
CID 171066422
tert-butyl N-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethyl]carbamate
CID 177120478
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 2-isocyanoacetate
CID 164778547
octyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59559115
tert-butyl N-[4-(hydroxymethoxy)butyl]carbamate
CID 87889000

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] 1-O-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] propanedioate?
The IUPAC name of 3-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] 1-O-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] propanedioate (CID 11569485) is 3-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] 1-O-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] propanedioate.
What is the SMILES notation for 3-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] 1-O-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] propanedioate?
The canonical SMILES for 3-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] 1-O-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] propanedioate is COCCOCCOCCOCCOC(=O)CC(=O)OCCCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of 3-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] 1-O-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] propanedioate?
The InChIKey is NEBQFLTUQNMOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NO10/c1-23(2,3)34-22(27)24-9-7-5-6-8-10-32-20(25)19-21(26)33-18-17-31-16-15-30-14-13-29-12-11-28-4/h5-19H2,1-4H3,(H,24,27).
What are the key properties of 3-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] 1-O-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] propanedioate?
3-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] 1-O-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] propanedioate has a molecular weight of 493.59 g/mol, XLogP of 2.24, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] 1-O-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] propanedioate is sourced from PubChem (CID 11569485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).