bis(1-methoxy-1-oxopropan-2-yl) (E)-but-2-enedioate

C12H16O8 — CID 14382833

IUPACbis(1-methoxy-1-oxopropan-2-yl) (E)-but-2-enedioate
SMILESCOC(=O)C(C)OC(=O)/C=C/C(=O)OC(C)C(=O)OC
InChIInChI=1S/C12H16O8/c1-7(11(15)17-3)19-9(13)5-6-10(14)20-8(2)12(16)18-4/h5-8H,1-4H3/b6-5+
InChIKeyBOOGMQZIRHYJJC-AATRIKPKSA-N
MW288.25 g/mol
LogP-0.25
Rot. Bonds6

About bis(1-methoxy-1-oxopropan-2-yl) (E)-but-2-enedioate

bis(1-methoxy-1-oxopropan-2-yl) (E)-but-2-enedioate (PubChem CID 14382833) has the molecular formula C12H16O8 and a molecular weight of 288.25 g/mol. Its IUPAC name is bis(1-methoxy-1-oxopropan-2-yl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(1-methoxy-1-oxopropan-2-yl) (E)-but-2-enedioate
PubChem CID14382833
Molecular FormulaC12H16O8
Molecular Weight288.25 g/mol
Exact Mass288.08
IUPAC Namebis(1-methoxy-1-oxopropan-2-yl) (E)-but-2-enedioate
SMILESCOC(=O)C(C)OC(=O)/C=C/C(=O)OC(C)C(=O)OC
InChIInChI=1S/C12H16O8/c1-7(11(15)17-3)19-9(13)5-6-10(14)20-8(2)12(16)18-4/h5-8H,1-4H3/b6-5+
InChIKeyBOOGMQZIRHYJJC-AATRIKPKSA-N
XLogP-0.25
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 5369190
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CID 23711
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CID 5462730
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CID 92042830
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CID 5373436
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CID 5941199
CID 5941199
CID 5385493
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CID 11054392
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CID 5385497
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CID 6376033
CID 6376033

Frequently Asked Questions

What is the IUPAC name of bis(1-methoxy-1-oxopropan-2-yl) (E)-but-2-enedioate?
The IUPAC name of bis(1-methoxy-1-oxopropan-2-yl) (E)-but-2-enedioate (CID 14382833) is bis(1-methoxy-1-oxopropan-2-yl) (E)-but-2-enedioate.
What is the SMILES notation for bis(1-methoxy-1-oxopropan-2-yl) (E)-but-2-enedioate?
The canonical SMILES for bis(1-methoxy-1-oxopropan-2-yl) (E)-but-2-enedioate is COC(=O)C(C)OC(=O)/C=C/C(=O)OC(C)C(=O)OC.
What is the InChIKey of bis(1-methoxy-1-oxopropan-2-yl) (E)-but-2-enedioate?
The InChIKey is BOOGMQZIRHYJJC-AATRIKPKSA-N. The full InChI is InChI=1S/C12H16O8/c1-7(11(15)17-3)19-9(13)5-6-10(14)20-8(2)12(16)18-4/h5-8H,1-4H3/b6-5+.
What are the key properties of bis(1-methoxy-1-oxopropan-2-yl) (E)-but-2-enedioate?
bis(1-methoxy-1-oxopropan-2-yl) (E)-but-2-enedioate has a molecular weight of 288.25 g/mol, XLogP of -0.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methoxy-1-oxopropan-2-yl) (E)-but-2-enedioate is sourced from PubChem (CID 14382833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).