dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(E)-but-2-enyl]propanedioate

C15H22O6 — CID 135047815

IUPACdimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(E)-but-2-enyl]propanedioate
SMILESC/C=C/CC(C/C=C/COC(C)=O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H22O6/c1-5-6-9-15(13(17)19-3,14(18)20-4)10-7-8-11-21-12(2)16/h5-8H,9-11H2,1-4H3/b6-5+,8-7+
InChIKeyMKGBPOPFEDCVRM-BSWSSELBSA-N
MW298.34 g/mol
LogP1.79
Rot. Bonds8

About dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(E)-but-2-enyl]propanedioate

dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(E)-but-2-enyl]propanedioate (PubChem CID 135047815) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(E)-but-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(E)-but-2-enyl]propanedioate
PubChem CID135047815
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Namedimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(E)-but-2-enyl]propanedioate
SMILESC/C=C/CC(C/C=C/COC(C)=O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H22O6/c1-5-6-9-15(13(17)19-3,14(18)20-4)10-7-8-11-21-12(2)16/h5-8H,9-11H2,1-4H3/b6-5+,8-7+
InChIKeyMKGBPOPFEDCVRM-BSWSSELBSA-N
XLogP1.79
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.79
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-[(E)-but-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(E)-but-2-enyl]propanedioate (CID 135047815) is dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(E)-but-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(E)-but-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(E)-but-2-enyl]propanedioate is C/C=C/CC(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-[(E)-but-2-enyl]propanedioate?
The InChIKey is MKGBPOPFEDCVRM-BSWSSELBSA-N. The full InChI is InChI=1S/C15H22O6/c1-5-6-9-15(13(17)19-3,14(18)20-4)10-7-8-11-21-12(2)16/h5-8H,9-11H2,1-4H3/b6-5+,8-7+.
What are the key properties of dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(E)-but-2-enyl]propanedioate?
dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(E)-but-2-enyl]propanedioate has a molecular weight of 298.34 g/mol, XLogP of 1.79, 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-[(E)-but-2-enyl]propanedioate is sourced from PubChem (CID 135047815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).