dimethyl 2-[(E)-3-(oxiran-2-yl)prop-2-enyl]-2-prop-2-enylpropanedioate

C13H18O5 — CID 134894247

IUPACdimethyl 2-[(E)-3-(oxiran-2-yl)prop-2-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C/C=C/C1CO1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H18O5/c1-4-7-13(11(14)16-2,12(15)17-3)8-5-6-10-9-18-10/h4-6,10H,1,7-9H2,2-3H3/b6-5+
InChIKeyMBYBJDUYKCGPBN-AATRIKPKSA-N
MW254.28 g/mol
LogP1.24
Rot. Bonds7

About dimethyl 2-[(E)-3-(oxiran-2-yl)prop-2-enyl]-2-prop-2-enylpropanedioate

dimethyl 2-[(E)-3-(oxiran-2-yl)prop-2-enyl]-2-prop-2-enylpropanedioate (PubChem CID 134894247) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is dimethyl 2-[(E)-3-(oxiran-2-yl)prop-2-enyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-3-(oxiran-2-yl)prop-2-enyl]-2-prop-2-enylpropanedioate
PubChem CID134894247
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namedimethyl 2-[(E)-3-(oxiran-2-yl)prop-2-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C/C=C/C1CO1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H18O5/c1-4-7-13(11(14)16-2,12(15)17-3)8-5-6-10-9-18-10/h4-6,10H,1,7-9H2,2-3H3/b6-5+
InChIKeyMBYBJDUYKCGPBN-AATRIKPKSA-N
XLogP1.24
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-but-2-ynylpropanedioate
CID 11380909
dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-prop-2-enylpropanedioate
CID 11391969
dimethyl 2-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2-methylpropanedioate
CID 15185853
dimethyl 2-[(E,1S)-1-acetyloxybut-2-enyl]-2-methylpropanedioate
CID 101109046
dimethyl 2-but-2-ynyl-2-[(Z)-4-methoxybut-2-enyl]propanedioate
CID 102151056
diethyl 2-[(E)-2-[(2S,3S)-3-methyloxiran-2-yl]ethenyl]propanedioate
CID 134889935
Diethyl 2-(1-methoxyprop-2-enyl)-2-prop-2-enylpropanedioate
CID 134919019
dimethyl 2-[(E,4R)-3-ethenyl-4-methoxy-5,5-dimethylhex-2-enyl]-2-methylpropanedioate
CID 134931067
dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-prop-2-enylpropanedioate
CID 135045392
dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(E)-but-2-enyl]propanedioate
CID 135047815
Diethyl 2-(1-ethoxyprop-2-enyl)-2-prop-2-enylpropanedioate
CID 21673965
butyl 1-[(E,1R)-1-butoxy-4-methylpent-2-enyl]cyclopropane-1-carboxylate
CID 71108628

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-3-(oxiran-2-yl)prop-2-enyl]-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-[(E)-3-(oxiran-2-yl)prop-2-enyl]-2-prop-2-enylpropanedioate (CID 134894247) is dimethyl 2-[(E)-3-(oxiran-2-yl)prop-2-enyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-[(E)-3-(oxiran-2-yl)prop-2-enyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-[(E)-3-(oxiran-2-yl)prop-2-enyl]-2-prop-2-enylpropanedioate is C=CCC(C/C=C/C1CO1)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-3-(oxiran-2-yl)prop-2-enyl]-2-prop-2-enylpropanedioate?
The InChIKey is MBYBJDUYKCGPBN-AATRIKPKSA-N. The full InChI is InChI=1S/C13H18O5/c1-4-7-13(11(14)16-2,12(15)17-3)8-5-6-10-9-18-10/h4-6,10H,1,7-9H2,2-3H3/b6-5+.
What are the key properties of dimethyl 2-[(E)-3-(oxiran-2-yl)prop-2-enyl]-2-prop-2-enylpropanedioate?
dimethyl 2-[(E)-3-(oxiran-2-yl)prop-2-enyl]-2-prop-2-enylpropanedioate has a molecular weight of 254.28 g/mol, XLogP of 1.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-3-(oxiran-2-yl)prop-2-enyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 134894247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).