2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]oxyethoxy]ethoxy]ethyl 4-oxopentanoate

C18H31NO10 — CID 118135667

IUPAC2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]oxyethoxy]ethoxy]ethyl 4-oxopentanoate
SMILESCC(=O)CCC(=O)OCCOCCOCCOC(=O)CONC(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO10/c1-14(20)5-6-15(21)26-11-9-24-7-8-25-10-12-27-16(22)13-28-19-17(23)29-18(2,3)4/h5-13H2,1-4H3,(H,19,23)
InChIKeyIDZQJCCZSNWAJY-UHFFFAOYSA-N
MW421.44 g/mol
LogP0.93
Rot. Bonds15

About 2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]oxyethoxy]ethoxy]ethyl 4-oxopentanoate

2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]oxyethoxy]ethoxy]ethyl 4-oxopentanoate (PubChem CID 118135667) has the molecular formula C18H31NO10 and a molecular weight of 421.44 g/mol. Its IUPAC name is 2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]oxyethoxy]ethoxy]ethyl 4-oxopentanoate.

Molecular Properties

Compound Name2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]oxyethoxy]ethoxy]ethyl 4-oxopentanoate
PubChem CID118135667
Molecular FormulaC18H31NO10
Molecular Weight421.44 g/mol
Exact Mass421.19
IUPAC Name2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]oxyethoxy]ethoxy]ethyl 4-oxopentanoate
SMILESCC(=O)CCC(=O)OCCOCCOCCOC(=O)CONC(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO10/c1-14(20)5-6-15(21)26-11-9-24-7-8-25-10-12-27-16(22)13-28-19-17(23)29-18(2,3)4/h5-13H2,1-4H3,(H,19,23)
InChIKeyIDZQJCCZSNWAJY-UHFFFAOYSA-N
XLogP0.93
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 50.93
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]oxyethoxy]ethoxy]ethyl 4-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate
CID 90396446
tert-butyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]propanoate
CID 91757752
tert-butyl N-[2-[2-[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate
CID 59658355
tert-butyl N-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]carbamate
CID 59981200
tert-butyl N-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate
CID 121257831
methyl 2-[2-[2-[[2-[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetate
CID 146808524
tert-butyl N-[2-[2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]ethylamino]-2-oxoethoxy]carbamate
CID 123612457
2-ethoxyethyl 4-oxopentanoate
CID 22556205
tert-butyl N-(2-aminoethoxy)carbamate;hydrochloride
CID 135285194
tert-butyl N-[2-[2-(2-iodosulfanyloxyethoxy)ethoxy]ethoxy]carbamate;ethane
CID 177228817
methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]acetyl]amino]acetate
CID 134514742
2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]oxyethoxy]ethoxy]ethyl 4-oxopentanoate;2-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]ethyl (2S)-2-[(2-chloroacetyl)amino]-8-oxodecanoate;bis(2-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]ethyl 4-ethylbenzoate);2-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]ethyl (2S)-2-[(2-iodoacetyl)amino]-8-oxodecanoate;tris(2-[2-(2-propanoyloxyethoxy)ethoxy]ethyl 4-oxopentanoate)
CID 159527635

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]oxyethoxy]ethoxy]ethyl 4-oxopentanoate?
The IUPAC name of 2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]oxyethoxy]ethoxy]ethyl 4-oxopentanoate (CID 118135667) is 2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]oxyethoxy]ethoxy]ethyl 4-oxopentanoate.
What is the SMILES notation for 2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]oxyethoxy]ethoxy]ethyl 4-oxopentanoate?
The canonical SMILES for 2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]oxyethoxy]ethoxy]ethyl 4-oxopentanoate is CC(=O)CCC(=O)OCCOCCOCCOC(=O)CONC(=O)OC(C)(C)C.
What is the InChIKey of 2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]oxyethoxy]ethoxy]ethyl 4-oxopentanoate?
The InChIKey is IDZQJCCZSNWAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO10/c1-14(20)5-6-15(21)26-11-9-24-7-8-25-10-12-27-16(22)13-28-19-17(23)29-18(2,3)4/h5-13H2,1-4H3,(H,19,23).
What are the key properties of 2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]oxyethoxy]ethoxy]ethyl 4-oxopentanoate?
2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]oxyethoxy]ethoxy]ethyl 4-oxopentanoate has a molecular weight of 421.44 g/mol, XLogP of 0.93, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]oxyethoxy]ethoxy]ethyl 4-oxopentanoate is sourced from PubChem (CID 118135667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).