bis(oxolan-2-yl) (E)-but-2-enedioate

C12H16O6 — CID 70212564

IUPACbis(oxolan-2-yl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OC1CCCO1)OC1CCCO1
InChIInChI=1S/C12H16O6/c13-9(17-11-3-1-7-15-11)5-6-10(14)18-12-4-2-8-16-12/h5-6,11-12H,1-4,7-8H2/b6-5+
InChIKeyOIOZSIYBNHHHJF-AATRIKPKSA-N
MW256.25 g/mol
LogP0.90
Rot. Bonds4

About bis(oxolan-2-yl) (E)-but-2-enedioate

bis(oxolan-2-yl) (E)-but-2-enedioate (PubChem CID 70212564) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is bis(oxolan-2-yl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(oxolan-2-yl) (E)-but-2-enedioate
PubChem CID70212564
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namebis(oxolan-2-yl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OC1CCCO1)OC1CCCO1
InChIInChI=1S/C12H16O6/c13-9(17-11-3-1-7-15-11)5-6-10(14)18-12-4-2-8-16-12/h5-6,11-12H,1-4,7-8H2/b6-5+
InChIKeyOIOZSIYBNHHHJF-AATRIKPKSA-N
XLogP0.90
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(oxan-2-yloxy)-4-oxobut-2-enoate
CID 86745284
oxetan-2-yl but-2-enoate
CID 69218762
2,2-dimethyl-3-[3-oxo-3-(oxolan-2-yloxy)prop-1-enyl]cyclopropane-1-carboxylic acid
CID 70395182
5-O-methyl 1-O-(oxepan-2-yl) (E)-pent-2-enedioate
CID 146659879
2-methylprop-2-enoic acid;oxolan-2-yl prop-2-enoate
CID 159532508
oxan-2-yl 3-(4-hydroxyphenyl)prop-2-enoate
CID 77389680
oxan-2-yl 2-methylbut-2-enoate
CID 68809756
[6-[(E)-3-(oxan-2-yloxy)-3-oxoprop-1-enyl]oxan-2-yl] 2-methylprop-2-enoate
CID 146262842
oxan-2-yl 3-[4-(2-hydroxyethoxy)phenyl]prop-2-enoate
CID 77389677
oxolan-2-yl 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 90142707
oxan-2-yl 2,2-dimethylpropanoate
CID 10679121
tris(oxan-2-yl) benzene-1,3,5-tricarboxylate
CID 139603181

Frequently Asked Questions

What is the IUPAC name of bis(oxolan-2-yl) (E)-but-2-enedioate?
The IUPAC name of bis(oxolan-2-yl) (E)-but-2-enedioate (CID 70212564) is bis(oxolan-2-yl) (E)-but-2-enedioate.
What is the SMILES notation for bis(oxolan-2-yl) (E)-but-2-enedioate?
The canonical SMILES for bis(oxolan-2-yl) (E)-but-2-enedioate is O=C(/C=C/C(=O)OC1CCCO1)OC1CCCO1.
What is the InChIKey of bis(oxolan-2-yl) (E)-but-2-enedioate?
The InChIKey is OIOZSIYBNHHHJF-AATRIKPKSA-N. The full InChI is InChI=1S/C12H16O6/c13-9(17-11-3-1-7-15-11)5-6-10(14)18-12-4-2-8-16-12/h5-6,11-12H,1-4,7-8H2/b6-5+.
What are the key properties of bis(oxolan-2-yl) (E)-but-2-enedioate?
bis(oxolan-2-yl) (E)-but-2-enedioate has a molecular weight of 256.25 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(oxolan-2-yl) (E)-but-2-enedioate is sourced from PubChem (CID 70212564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).