diethyl 2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]iminopropanedioate

C15H25NO6 — CID 10519400

IUPACdiethyl 2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]iminopropanedioate
SMILESCCOC(=O)C(=NCCCC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C15H25NO6/c1-6-20-13(18)12(14(19)21-7-2)16-10-8-9-11(17)22-15(3,4)5/h6-10H2,1-5H3
InChIKeyKYQHHGNQXOHPHC-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.68
Rot. Bonds8

About diethyl 2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]iminopropanedioate

diethyl 2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]iminopropanedioate (PubChem CID 10519400) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is diethyl 2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]iminopropanedioate.

Molecular Properties

Compound Namediethyl 2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]iminopropanedioate
PubChem CID10519400
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Namediethyl 2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]iminopropanedioate
SMILESCCOC(=O)C(=NCCCC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C15H25NO6/c1-6-20-13(18)12(14(19)21-7-2)16-10-8-9-11(17)22-15(3,4)5/h6-10H2,1-5H3
InChIKeyKYQHHGNQXOHPHC-UHFFFAOYSA-N
XLogP1.68
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl pentanedioate
CID 3016405
tert-butyl pentanoate;hydrazine
CID 174371267
tert-butyl 3-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]propanoate
CID 111804904
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
tert-butyl octacosanoate
CID 174872722
tert-butyl decanoate;hydrochloride
CID 172828660
7-O-amino 1-O-tert-butyl heptanedioate
CID 87227654
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl dodecanoate;hydrate
CID 159574999
tert-butyl 6-[[amino-(3,5-dimethylanilino)methylidene]amino]hexanoate;hydroiodide
CID 111816209
ethyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoacetate
CID 91619483

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]iminopropanedioate?
The IUPAC name of diethyl 2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]iminopropanedioate (CID 10519400) is diethyl 2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]iminopropanedioate.
What is the SMILES notation for diethyl 2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]iminopropanedioate?
The canonical SMILES for diethyl 2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]iminopropanedioate is CCOC(=O)C(=NCCCC(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]iminopropanedioate?
The InChIKey is KYQHHGNQXOHPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO6/c1-6-20-13(18)12(14(19)21-7-2)16-10-8-9-11(17)22-15(3,4)5/h6-10H2,1-5H3.
What are the key properties of diethyl 2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]iminopropanedioate?
diethyl 2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]iminopropanedioate has a molecular weight of 315.37 g/mol, XLogP of 1.68, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]iminopropanedioate is sourced from PubChem (CID 10519400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).