dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-prop-2-enylpropanedioate

C14H20O6 — CID 11391969

IUPACdimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C/C=C/COC(C)=O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H20O6/c1-5-8-14(12(16)18-3,13(17)19-4)9-6-7-10-20-11(2)15/h5-7H,1,8-10H2,2-4H3/b7-6+
InChIKeyURHVHEVORUFJEJ-VOTSOKGWSA-N
MW284.31 g/mol
LogP1.40
Rot. Bonds8

About dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-prop-2-enylpropanedioate

dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-prop-2-enylpropanedioate (PubChem CID 11391969) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-prop-2-enylpropanedioate
PubChem CID11391969
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Namedimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C/C=C/COC(C)=O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H20O6/c1-5-8-14(12(16)18-3,13(17)19-4)9-6-7-10-20-11(2)15/h5-7H,1,8-10H2,2-4H3/b7-6+
InChIKeyURHVHEVORUFJEJ-VOTSOKGWSA-N
XLogP1.40
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.40
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-prop-2-enylpropanedioate (CID 11391969) is dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-prop-2-enylpropanedioate is C=CCC(C/C=C/COC(C)=O)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-prop-2-enylpropanedioate?
The InChIKey is URHVHEVORUFJEJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H20O6/c1-5-8-14(12(16)18-3,13(17)19-4)9-6-7-10-20-11(2)15/h5-7H,1,8-10H2,2-4H3/b7-6+.
What are the key properties of dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-prop-2-enylpropanedioate?
dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-prop-2-enylpropanedioate has a molecular weight of 284.31 g/mol, XLogP of 1.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 11391969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).