bis((1E)-1-(2-oxooxolan-3-ylidene)ethanolate);bis(tetrabutylazanium)

C44H86N2O6 — CID 139057777

IUPACbis((1E)-1-(2-oxooxolan-3-ylidene)ethanolate);bis(tetrabutylazanium)
SMILESC/C([O-])=C1/CCOC1=O.C/C([O-])=C1/CCOC1=O.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/2C16H36N.2C6H8O3/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*1-4(7)5-2-3-9-6(5)8/h2*5-16H2,1-4H3;2*7H,2-3H2,1H3/q2*+1;;/p-2/b;;2*5-4+
InChIKeyFQFZFFGLMYIILC-LXUDNDJOSA-L
MW739.18 g/mol
LogP9.14
Rot. Bonds24

About bis((1E)-1-(2-oxooxolan-3-ylidene)ethanolate);bis(tetrabutylazanium)

bis((1E)-1-(2-oxooxolan-3-ylidene)ethanolate);bis(tetrabutylazanium) (PubChem CID 139057777) has the molecular formula C44H86N2O6 and a molecular weight of 739.18 g/mol. Its IUPAC name is bis((1E)-1-(2-oxooxolan-3-ylidene)ethanolate);bis(tetrabutylazanium).

Molecular Properties

Compound Namebis((1E)-1-(2-oxooxolan-3-ylidene)ethanolate);bis(tetrabutylazanium)
PubChem CID139057777
Molecular FormulaC44H86N2O6
Molecular Weight739.18 g/mol
Exact Mass738.65
IUPAC Namebis((1E)-1-(2-oxooxolan-3-ylidene)ethanolate);bis(tetrabutylazanium)
SMILESC/C([O-])=C1/CCOC1=O.C/C([O-])=C1/CCOC1=O.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/2C16H36N.2C6H8O3/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*1-4(7)5-2-3-9-6(5)8/h2*5-16H2,1-4H3;2*7H,2-3H2,1H3/q2*+1;;/p-2/b;;2*5-4+
InChIKeyFQFZFFGLMYIILC-LXUDNDJOSA-L
XLogP9.14
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.18
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-undecan-5-ylideneoxolan-2-one
CID 100912398
bis(tetrabutylazanium);carbonate
CID 14746847
hydron;tetrabutylazanium;sulfide
CID 87064104
(3Z)-3-[1-[3-[(1E)-1-(2-oxooxolan-3-ylidene)ethyl]phenyl]ethylidene]oxolan-2-one
CID 6380723
2-iodobenzoate;tetrabutylazanium
CID 156506348
oxolane;tetrabutylazanium
CID 159740735
hydrogen sulfate;tetrabutylazanium
CID 520578
tetrabutylazanium;1,3,5-triazinane-2,4,6-trione
CID 66977649
bis(butyl(triethyl)azanium);carbonate
CID 87364297
(3Z)-3-decylideneoxolan-2-one
CID 13315995
potassium;(E)-but-2-enedioate;tetrabutylazanium
CID 87375823
2-hydroxypropanoate;tetrabutylazanium
CID 15404302

Frequently Asked Questions

What is the IUPAC name of bis((1E)-1-(2-oxooxolan-3-ylidene)ethanolate);bis(tetrabutylazanium)?
The IUPAC name of bis((1E)-1-(2-oxooxolan-3-ylidene)ethanolate);bis(tetrabutylazanium) (CID 139057777) is bis((1E)-1-(2-oxooxolan-3-ylidene)ethanolate);bis(tetrabutylazanium).
What is the SMILES notation for bis((1E)-1-(2-oxooxolan-3-ylidene)ethanolate);bis(tetrabutylazanium)?
The canonical SMILES for bis((1E)-1-(2-oxooxolan-3-ylidene)ethanolate);bis(tetrabutylazanium) is C/C([O-])=C1/CCOC1=O.C/C([O-])=C1/CCOC1=O.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of bis((1E)-1-(2-oxooxolan-3-ylidene)ethanolate);bis(tetrabutylazanium)?
The InChIKey is FQFZFFGLMYIILC-LXUDNDJOSA-L. The full InChI is InChI=1S/2C16H36N.2C6H8O3/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*1-4(7)5-2-3-9-6(5)8/h2*5-16H2,1-4H3;2*7H,2-3H2,1H3/q2*+1;;/p-2/b;;2*5-4+.
What are the key properties of bis((1E)-1-(2-oxooxolan-3-ylidene)ethanolate);bis(tetrabutylazanium)?
bis((1E)-1-(2-oxooxolan-3-ylidene)ethanolate);bis(tetrabutylazanium) has a molecular weight of 739.18 g/mol, XLogP of 9.14, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((1E)-1-(2-oxooxolan-3-ylidene)ethanolate);bis(tetrabutylazanium) is sourced from PubChem (CID 139057777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).