dimethyl 2,3-diacetyloxybut-2-enedioate

C10H12O8 — CID 8545

IUPACdimethyl 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
InChIKeyNKGXGEHGPYWBDK-UHFFFAOYSA-N
MW260.20 g/mol
LogP-0.33
Rot. Bonds4

About dimethyl 2,3-diacetyloxybut-2-enedioate

dimethyl 2,3-diacetyloxybut-2-enedioate (PubChem CID 8545) has the molecular formula C10H12O8 and a molecular weight of 260.20 g/mol. Its IUPAC name is dimethyl 2,3-diacetyloxybut-2-enedioate.

Molecular Properties

Compound Namedimethyl 2,3-diacetyloxybut-2-enedioate
PubChem CID8545
Molecular FormulaC10H12O8
Molecular Weight260.20 g/mol
Exact Mass260.05
IUPAC Namedimethyl 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
InChIKeyNKGXGEHGPYWBDK-UHFFFAOYSA-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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Related Compounds

methyl 2,3-diacetyloxybut-2-enoate
CID 76655931
methyl acetate;ruthenium
CID 160799101
dimethyl oxalate
CID 11120
alumane;diacetyl oxalate
CID 173325871
acetyl acetate;methoxymethane;propan-2-one
CID 158376836
acetyl acetate;chromium(2+)
CID 19978523
copper;methyl acetate
CID 174340034
bismuthane;methyl acetate
CID 174537209
argon;methyl acetate
CID 169424774
acetyl acetate;hydrochloride
CID 87138027
methane;methyl acetate
CID 162094565
methane;methyl acetate
CID 158871569

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,3-diacetyloxybut-2-enedioate?
The IUPAC name of dimethyl 2,3-diacetyloxybut-2-enedioate (CID 8545) is dimethyl 2,3-diacetyloxybut-2-enedioate.
What is the SMILES notation for dimethyl 2,3-diacetyloxybut-2-enedioate?
The canonical SMILES for dimethyl 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 2,3-diacetyloxybut-2-enedioate?
The InChIKey is NKGXGEHGPYWBDK-UHFFFAOYSA-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.
What are the key properties of dimethyl 2,3-diacetyloxybut-2-enedioate?
dimethyl 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 2,3-diacetyloxybut-2-enedioate is sourced from PubChem (CID 8545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).