dimethyl (Z)-2,3-diacetyloxybut-2-enedioate

C10H12O8 — CID 3032293

IUPACdimethyl (Z)-2,3-diacetyloxybut-2-enedioate
SMILESCOC(=O)/C(OC(C)=O)=C(/OC(C)=O)C(=O)OC
InChIInChI=1S/C10H12O8/c1-5(11)17-7(9(13)15-3)8(10(14)16-4)18-6(2)12/h1-4H3/b8-7-
InChIKeyNKGXGEHGPYWBDK-FPLPWBNLSA-N
MW260.20 g/mol
LogP-0.33
Rot. Bonds4

About dimethyl (Z)-2,3-diacetyloxybut-2-enedioate

dimethyl (Z)-2,3-diacetyloxybut-2-enedioate (PubChem CID 3032293) has the molecular formula C10H12O8 and a molecular weight of 260.20 g/mol. Its IUPAC name is dimethyl (Z)-2,3-diacetyloxybut-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2,3-diacetyloxybut-2-enedioate
PubChem CID3032293
Molecular FormulaC10H12O8
Molecular Weight260.20 g/mol
Exact Mass260.05
IUPAC Namedimethyl (Z)-2,3-diacetyloxybut-2-enedioate
SMILESCOC(=O)/C(OC(C)=O)=C(/OC(C)=O)C(=O)OC
InChIInChI=1S/C10H12O8/c1-5(11)17-7(9(13)15-3)8(10(14)16-4)18-6(2)12/h1-4H3/b8-7-
InChIKeyNKGXGEHGPYWBDK-FPLPWBNLSA-N
XLogP-0.33
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2,3-diacetyloxybut-2-enedioate?
The IUPAC name of dimethyl (Z)-2,3-diacetyloxybut-2-enedioate (CID 3032293) is dimethyl (Z)-2,3-diacetyloxybut-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2,3-diacetyloxybut-2-enedioate?
The canonical SMILES for dimethyl (Z)-2,3-diacetyloxybut-2-enedioate is COC(=O)/C(OC(C)=O)=C(/OC(C)=O)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2,3-diacetyloxybut-2-enedioate?
The InChIKey is NKGXGEHGPYWBDK-FPLPWBNLSA-N. The full InChI is InChI=1S/C10H12O8/c1-5(11)17-7(9(13)15-3)8(10(14)16-4)18-6(2)12/h1-4H3/b8-7-.
What are the key properties of dimethyl (Z)-2,3-diacetyloxybut-2-enedioate?
dimethyl (Z)-2,3-diacetyloxybut-2-enedioate has a molecular weight of 260.20 g/mol, XLogP of -0.33, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2,3-diacetyloxybut-2-enedioate is sourced from PubChem (CID 3032293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).