bis[(2S)-1-methoxy-1-oxopropan-2-yl] but-2-ynedioate

C12H14O8 — CID 11748131

IUPACbis[(2S)-1-methoxy-1-oxopropan-2-yl] but-2-ynedioate
SMILESCOC(=O)[C@H](C)OC(=O)C#CC(=O)O[C@@H](C)C(=O)OC
InChIInChI=1S/C12H14O8/c1-7(11(15)17-3)19-9(13)5-6-10(14)20-8(2)12(16)18-4/h7-8H,1-4H3/t7-,8-/m0/s1
InChIKeyLSWAWRCKJLTXDU-YUMQZZPRSA-N
MW286.24 g/mol
LogP-0.80
Rot. Bonds4

About bis[(2S)-1-methoxy-1-oxopropan-2-yl] but-2-ynedioate

bis[(2S)-1-methoxy-1-oxopropan-2-yl] but-2-ynedioate (PubChem CID 11748131) has the molecular formula C12H14O8 and a molecular weight of 286.24 g/mol. Its IUPAC name is bis[(2S)-1-methoxy-1-oxopropan-2-yl] but-2-ynedioate.

Molecular Properties

Compound Namebis[(2S)-1-methoxy-1-oxopropan-2-yl] but-2-ynedioate
PubChem CID11748131
Molecular FormulaC12H14O8
Molecular Weight286.24 g/mol
Exact Mass286.07
IUPAC Namebis[(2S)-1-methoxy-1-oxopropan-2-yl] but-2-ynedioate
SMILESCOC(=O)[C@H](C)OC(=O)C#CC(=O)O[C@@H](C)C(=O)OC
InChIInChI=1S/C12H14O8/c1-7(11(15)17-3)19-9(13)5-6-10(14)20-8(2)12(16)18-4/h7-8H,1-4H3/t7-,8-/m0/s1
InChIKeyLSWAWRCKJLTXDU-YUMQZZPRSA-N
XLogP-0.80
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 5-0.80
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_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 87672150
methyl 2-methoxypropanoate;hydrochloride
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CID 155065412
bis[(2S)-1-methoxy-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 11012872
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CID 139239326
dimethyl 2-methoxycarbonyloxypropanedioate
CID 88550478
methyl 2-methylpropanoate;titanium
CID 174633551
methyl (2R)-2-hydroxypropanoate;methyl (2S)-2-hydroxypropanoate
CID 76960533
methyl 2-aminopropanoate
CID 159707893
methyl 2-methylsulfonyloxypropanoate
CID 11480830
ethyl 2-methoxycarbonyloxypropanoate
CID 14620012
2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoic acid
CID 89492748

Frequently Asked Questions

What is the IUPAC name of bis[(2S)-1-methoxy-1-oxopropan-2-yl] but-2-ynedioate?
The IUPAC name of bis[(2S)-1-methoxy-1-oxopropan-2-yl] but-2-ynedioate (CID 11748131) is bis[(2S)-1-methoxy-1-oxopropan-2-yl] but-2-ynedioate.
What is the SMILES notation for bis[(2S)-1-methoxy-1-oxopropan-2-yl] but-2-ynedioate?
The canonical SMILES for bis[(2S)-1-methoxy-1-oxopropan-2-yl] but-2-ynedioate is COC(=O)[C@H](C)OC(=O)C#CC(=O)O[C@@H](C)C(=O)OC.
What is the InChIKey of bis[(2S)-1-methoxy-1-oxopropan-2-yl] but-2-ynedioate?
The InChIKey is LSWAWRCKJLTXDU-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H14O8/c1-7(11(15)17-3)19-9(13)5-6-10(14)20-8(2)12(16)18-4/h7-8H,1-4H3/t7-,8-/m0/s1.
What are the key properties of bis[(2S)-1-methoxy-1-oxopropan-2-yl] but-2-ynedioate?
bis[(2S)-1-methoxy-1-oxopropan-2-yl] but-2-ynedioate has a molecular weight of 286.24 g/mol, XLogP of -0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2S)-1-methoxy-1-oxopropan-2-yl] but-2-ynedioate is sourced from PubChem (CID 11748131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).