dimethyl 2-[(E,1S)-1-acetyloxybut-2-enyl]-2-methylpropanedioate

C12H18O6 — CID 101109046

IUPACdimethyl 2-[(E,1S)-1-acetyloxybut-2-enyl]-2-methylpropanedioate
SMILESC/C=C/[C@H](OC(C)=O)C(C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O6/c1-6-7-9(18-8(2)13)12(3,10(14)16-4)11(15)17-5/h6-7,9H,1-5H3/b7-6+/t9-/m0/s1
InChIKeyXPRQLYIUHJDKHT-UCUJLANTSA-N
MW258.27 g/mol
LogP0.85
Rot. Bonds5

About dimethyl 2-[(E,1S)-1-acetyloxybut-2-enyl]-2-methylpropanedioate

dimethyl 2-[(E,1S)-1-acetyloxybut-2-enyl]-2-methylpropanedioate (PubChem CID 101109046) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is dimethyl 2-[(E,1S)-1-acetyloxybut-2-enyl]-2-methylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E,1S)-1-acetyloxybut-2-enyl]-2-methylpropanedioate
PubChem CID101109046
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Namedimethyl 2-[(E,1S)-1-acetyloxybut-2-enyl]-2-methylpropanedioate
SMILESC/C=C/[C@H](OC(C)=O)C(C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O6/c1-6-7-9(18-8(2)13)12(3,10(14)16-4)11(15)17-5/h6-7,9H,1-5H3/b7-6+/t9-/m0/s1
InChIKeyXPRQLYIUHJDKHT-UCUJLANTSA-N
XLogP0.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(E,1R)-1-butanoyloxybut-2-enyl]-2-methylpropanedioate
CID 101109395
[(Z)-1-acetyloxybut-2-enyl] acetate
CID 5363431
[(2Z)-6-ethyl-5-methyl-5-propan-2-ylocta-2,7-dien-4-yl] acetate
CID 129071112
2-oxohex-4-en-3-yl acetate
CID 71362044
dimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate
CID 11728609
dimethyl 2-acetyloxy-2-methylpropanedioate
CID 87273644
dimethyl 2-(1-aminoethyl)-2-methylpropanedioate
CID 154853473
4,4-dimethylpent-1-en-3-yl acetate
CID 12593030
pent-3-en-2-yl 2,2-dimethylpropanoate
CID 71349437
methyl 2-methoxy-2-methylpent-3-enoate
CID 151422479
methyl 2-acetyl-2-hydroxy-3-oxobutanoate
CID 59771908
[(3E,5E)-hepta-3,5-dien-2-yl] acetate
CID 12755488

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E,1S)-1-acetyloxybut-2-enyl]-2-methylpropanedioate?
The IUPAC name of dimethyl 2-[(E,1S)-1-acetyloxybut-2-enyl]-2-methylpropanedioate (CID 101109046) is dimethyl 2-[(E,1S)-1-acetyloxybut-2-enyl]-2-methylpropanedioate.
What is the SMILES notation for dimethyl 2-[(E,1S)-1-acetyloxybut-2-enyl]-2-methylpropanedioate?
The canonical SMILES for dimethyl 2-[(E,1S)-1-acetyloxybut-2-enyl]-2-methylpropanedioate is C/C=C/[C@H](OC(C)=O)C(C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E,1S)-1-acetyloxybut-2-enyl]-2-methylpropanedioate?
The InChIKey is XPRQLYIUHJDKHT-UCUJLANTSA-N. The full InChI is InChI=1S/C12H18O6/c1-6-7-9(18-8(2)13)12(3,10(14)16-4)11(15)17-5/h6-7,9H,1-5H3/b7-6+/t9-/m0/s1.
What are the key properties of dimethyl 2-[(E,1S)-1-acetyloxybut-2-enyl]-2-methylpropanedioate?
dimethyl 2-[(E,1S)-1-acetyloxybut-2-enyl]-2-methylpropanedioate has a molecular weight of 258.27 g/mol, XLogP of 0.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E,1S)-1-acetyloxybut-2-enyl]-2-methylpropanedioate is sourced from PubChem (CID 101109046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).