methyl 2,3-diacetyloxybut-2-enoate

C9H12O6 — CID 76655931

IUPACmethyl 2,3-diacetyloxybut-2-enoate
SMILESCOC(=O)C(OC(C)=O)=C(C)OC(C)=O
InChIInChI=1S/C9H12O6/c1-5(14-6(2)10)8(9(12)13-4)15-7(3)11/h1-4H3
InChIKeyIQHHSAKXIHBJBY-UHFFFAOYSA-N
MW216.19 g/mol
LogP0.52
Rot. Bonds3

About methyl 2,3-diacetyloxybut-2-enoate

methyl 2,3-diacetyloxybut-2-enoate (PubChem CID 76655931) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is methyl 2,3-diacetyloxybut-2-enoate.

Molecular Properties

Compound Namemethyl 2,3-diacetyloxybut-2-enoate
PubChem CID76655931
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Namemethyl 2,3-diacetyloxybut-2-enoate
SMILESCOC(=O)C(OC(C)=O)=C(C)OC(C)=O
InChIInChI=1S/C9H12O6/c1-5(14-6(2)10)8(9(12)13-4)15-7(3)11/h1-4H3
InChIKeyIQHHSAKXIHBJBY-UHFFFAOYSA-N
XLogP0.52
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

dimethyl 2,3-diacetyloxybut-2-enedioate
CID 8545
methyl acetate;ruthenium
CID 160799101
dimethyl oxalate
CID 11120
acetyl acetate;methoxymethane;propan-2-one
CID 158376836
alumane;diacetyl oxalate
CID 173325871
methyl (2Z)-2-(1-methoxyethylidene)-3-oxopentanoate
CID 58781562
methane;methyl acetate
CID 158871569
methane;methyl acetate
CID 162094565
acetyl acetate;hydrochloride
CID 87138027
bismuthane;methyl acetate
CID 174537209
argon;methyl acetate
CID 169424774
acetyl acetate;chromium(2+)
CID 19978523

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-diacetyloxybut-2-enoate?
The IUPAC name of methyl 2,3-diacetyloxybut-2-enoate (CID 76655931) is methyl 2,3-diacetyloxybut-2-enoate.
What is the SMILES notation for methyl 2,3-diacetyloxybut-2-enoate?
The canonical SMILES for methyl 2,3-diacetyloxybut-2-enoate is COC(=O)C(OC(C)=O)=C(C)OC(C)=O.
What is the InChIKey of methyl 2,3-diacetyloxybut-2-enoate?
The InChIKey is IQHHSAKXIHBJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6/c1-5(14-6(2)10)8(9(12)13-4)15-7(3)11/h1-4H3.
What are the key properties of methyl 2,3-diacetyloxybut-2-enoate?
methyl 2,3-diacetyloxybut-2-enoate has a molecular weight of 216.19 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-diacetyloxybut-2-enoate is sourced from PubChem (CID 76655931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).