(Z)-1-[(E)-but-2-enoxy]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-ene-2-diazonium

C11H17N2O4+ — CID 10082998

IUPAC(Z)-1-[(E)-but-2-enoxy]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-ene-2-diazonium
SMILESC/C=C/CO/C(O)=C(\[N+]#N)C(=O)OC(C)(C)C
InChIInChI=1S/C11H16N2O4/c1-5-6-7-16-9(14)8(13-12)10(15)17-11(2,3)4/h5-6H,7H2,1-4H3/p+1/b6-5+
InChIKeyOLMBZWSFNNFYCK-AATRIKPKSA-O
MW241.27 g/mol
LogP2.50
Rot. Bonds4

About (Z)-1-[(E)-but-2-enoxy]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-ene-2-diazonium

(Z)-1-[(E)-but-2-enoxy]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-ene-2-diazonium (PubChem CID 10082998) has the molecular formula C11H17N2O4+ and a molecular weight of 241.27 g/mol. Its IUPAC name is (Z)-1-[(E)-but-2-enoxy]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-ene-2-diazonium.

Molecular Properties

Compound Name(Z)-1-[(E)-but-2-enoxy]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-ene-2-diazonium
PubChem CID10082998
Molecular FormulaC11H17N2O4+
Molecular Weight241.27 g/mol
Exact Mass241.12
IUPAC Name(Z)-1-[(E)-but-2-enoxy]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-ene-2-diazonium
SMILESC/C=C/CO/C(O)=C(\[N+]#N)C(=O)OC(C)(C)C
InChIInChI=1S/C11H16N2O4/c1-5-6-7-16-9(14)8(13-12)10(15)17-11(2,3)4/h5-6H,7H2,1-4H3/p+1/b6-5+
InChIKeyOLMBZWSFNNFYCK-AATRIKPKSA-O
XLogP2.50
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-but-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 5386709
(E)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-pyridin-2-ylpent-2-ene-2-diazonium
CID 54703401
(1Z,3E)-1-[(Z)-but-2-enoxy]-1-hydroxy-4-phenylbuta-1,3-diene-2-diazonium
CID 10800195
tert-butyl 2-ethylhex-4-enoate
CID 141287366
ditert-butyl oxalate;hydrazine
CID 88669499
tert-butyl (2Z)-2-(methylaminomethylidene)hex-4-enoate
CID 175330183
tert-butyl hex-4-enoate
CID 86102608
tert-butyl N-amino-N-[(E)-but-2-enyl]carbamate
CID 131234947
but-2-enyl 2-aminoacetate;2,2,2-trifluoroacetic acid
CID 171151935
1-O-tert-butyl 3-O-[(Z)-3-phenylprop-2-enyl] 2-diazopropanedioate
CID 86607496
tert-butyl (E)-4-aminooxybut-2-enoate
CID 19790226
2-but-2-enoxycarbonylbutanoic acid
CID 71372006

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(E)-but-2-enoxy]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-ene-2-diazonium?
The IUPAC name of (Z)-1-[(E)-but-2-enoxy]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-ene-2-diazonium (CID 10082998) is (Z)-1-[(E)-but-2-enoxy]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-ene-2-diazonium.
What is the SMILES notation for (Z)-1-[(E)-but-2-enoxy]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-ene-2-diazonium?
The canonical SMILES for (Z)-1-[(E)-but-2-enoxy]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-ene-2-diazonium is C/C=C/CO/C(O)=C(\[N+]#N)C(=O)OC(C)(C)C.
What is the InChIKey of (Z)-1-[(E)-but-2-enoxy]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-ene-2-diazonium?
The InChIKey is OLMBZWSFNNFYCK-AATRIKPKSA-O. The full InChI is InChI=1S/C11H16N2O4/c1-5-6-7-16-9(14)8(13-12)10(15)17-11(2,3)4/h5-6H,7H2,1-4H3/p+1/b6-5+.
What are the key properties of (Z)-1-[(E)-but-2-enoxy]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-ene-2-diazonium?
(Z)-1-[(E)-but-2-enoxy]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-ene-2-diazonium has a molecular weight of 241.27 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(E)-but-2-enoxy]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-ene-2-diazonium is sourced from PubChem (CID 10082998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).