N-[5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-prop-2-enoxymethanimidate

C13H20NO5- — CID 59457034

IUPACN-[5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-prop-2-enoxymethanimidate
SMILESC=CCO/C([O-])=N/C(C=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO5/c1-5-8-18-12(17)14-10(9-15)6-7-11(16)19-13(2,3)4/h5,9-10H,1,6-8H2,2-4H3,(H,14,17)/p-1
InChIKeyHTEOBCLFPYKQDE-UHFFFAOYSA-M
MW270.31 g/mol
LogP0.59
Rot. Bonds7

About N-[5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-prop-2-enoxymethanimidate

N-[5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-prop-2-enoxymethanimidate (PubChem CID 59457034) has the molecular formula C13H20NO5- and a molecular weight of 270.31 g/mol. Its IUPAC name is N-[5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-prop-2-enoxymethanimidate.

Molecular Properties

Compound NameN-[5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-prop-2-enoxymethanimidate
PubChem CID59457034
Molecular FormulaC13H20NO5-
Molecular Weight270.31 g/mol
Exact Mass270.13
IUPAC NameN-[5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-prop-2-enoxymethanimidate
SMILESC=CCO/C([O-])=N/C(C=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO5/c1-5-8-18-12(17)14-10(9-15)6-7-11(16)19-13(2,3)4/h5,9-10H,1,6-8H2,2-4H3,(H,14,17)/p-1
InChIKeyHTEOBCLFPYKQDE-UHFFFAOYSA-M
XLogP0.59
TPSA88.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-prop-2-enoxypentan-2-yl]azanium
CID 7015064
5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-prop-2-enoxycarbonylpentanoic acid
CID 154734289
1-O-tert-butyl 5-O-prop-2-enyl (2R)-2-hydroxypentanedioate
CID 10562250
tert-butyl (4S)-4-methyl-5-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-5-oxopentanoate
CID 143896016
(2S)-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(prop-2-enoxycarbonylamino)heptanoic acid
CID 160810930
prop-2-enyl 4-methyl-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]pent-3-enoate
CID 134322919
tert-butyl (4R)-4-aminopentanoate
CID 58781983
tert-butyl 4-methylpentanoate
CID 14724205
prop-2-enyl 3-methyl-2-[[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]pentanoate
CID 123593053
tert-butyl 4-[2-[2-[2-(3-oxo-3-prop-2-enoxypropoxy)ethoxy]ethoxy]ethoxy]butanoate
CID 158205428
5-O-methyl 1-O-prop-2-enyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
CID 89422559
(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 7016383

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-prop-2-enoxymethanimidate?
The IUPAC name of N-[5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-prop-2-enoxymethanimidate (CID 59457034) is N-[5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-prop-2-enoxymethanimidate.
What is the SMILES notation for N-[5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-prop-2-enoxymethanimidate?
The canonical SMILES for N-[5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-prop-2-enoxymethanimidate is C=CCO/C([O-])=N/C(C=O)CCC(=O)OC(C)(C)C.
What is the InChIKey of N-[5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-prop-2-enoxymethanimidate?
The InChIKey is HTEOBCLFPYKQDE-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H21NO5/c1-5-8-18-12(17)14-10(9-15)6-7-11(16)19-13(2,3)4/h5,9-10H,1,6-8H2,2-4H3,(H,14,17)/p-1.
What are the key properties of N-[5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-prop-2-enoxymethanimidate?
N-[5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-prop-2-enoxymethanimidate has a molecular weight of 270.31 g/mol, XLogP of 0.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-prop-2-enoxymethanimidate is sourced from PubChem (CID 59457034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).