bis(prop-2-enyl) 2-methyl-2-prop-1-enylpropanedioate

C13H18O4 — CID 140996054

IUPACbis(prop-2-enyl) 2-methyl-2-prop-1-enylpropanedioate
SMILESC=CCOC(=O)C(C)(C=CC)C(=O)OCC=C
InChIInChI=1S/C13H18O4/c1-5-8-13(4,11(14)16-9-6-2)12(15)17-10-7-3/h5-8H,2-3,9-10H2,1,4H3
InChIKeyXAWZLZKOUZIBHC-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.03
Rot. Bonds7

About bis(prop-2-enyl) 2-methyl-2-prop-1-enylpropanedioate

bis(prop-2-enyl) 2-methyl-2-prop-1-enylpropanedioate (PubChem CID 140996054) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is bis(prop-2-enyl) 2-methyl-2-prop-1-enylpropanedioate.

Molecular Properties

Compound Namebis(prop-2-enyl) 2-methyl-2-prop-1-enylpropanedioate
PubChem CID140996054
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namebis(prop-2-enyl) 2-methyl-2-prop-1-enylpropanedioate
SMILESC=CCOC(=O)C(C)(C=CC)C(=O)OCC=C
InChIInChI=1S/C13H18O4/c1-5-8-13(4,11(14)16-9-6-2)12(15)17-10-7-3/h5-8H,2-3,9-10H2,1,4H3
InChIKeyXAWZLZKOUZIBHC-UHFFFAOYSA-N
XLogP2.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl ethenyl(methyl)propanedioate
CID 12609579
Diethyl 2-propenylmalonate
CID 57133128
Diethyl butenylmalonate
CID 74378053
Diethyl 2-methyl-2-(2-methylprop-1-enyl)propanedioate
CID 87455198
diethyl 2-(difluoromethyl)-2-[(E)-prop-1-enyl]propanedioate
CID 20466264
Diethyl 2-(difluoromethyl)-2-prop-1-enylpropanedioate
CID 54153702
diethyl 2-[(E)-hex-1-enyl]-2-methylpropanedioate
CID 5385624
triethyl (E)-prop-2-ene-1,1,3-tricarboxylate
CID 5960955
diethyl 2-[(1E)-1-propenyl]malonate
CID 12249515
Diethyl (2-methylprop-1-en-1-yl)propanedioate
CID 12474724
dimethyl 2-[(E,3S)-3-acetyloxybut-1-enyl]-2-methylpropanedioate
CID 101109047
diethyl 2-[(E)-2-[(2S,3S)-3-methyloxiran-2-yl]ethenyl]propanedioate
CID 134889935

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 2-methyl-2-prop-1-enylpropanedioate?
The IUPAC name of bis(prop-2-enyl) 2-methyl-2-prop-1-enylpropanedioate (CID 140996054) is bis(prop-2-enyl) 2-methyl-2-prop-1-enylpropanedioate.
What is the SMILES notation for bis(prop-2-enyl) 2-methyl-2-prop-1-enylpropanedioate?
The canonical SMILES for bis(prop-2-enyl) 2-methyl-2-prop-1-enylpropanedioate is C=CCOC(=O)C(C)(C=CC)C(=O)OCC=C.
What is the InChIKey of bis(prop-2-enyl) 2-methyl-2-prop-1-enylpropanedioate?
The InChIKey is XAWZLZKOUZIBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-5-8-13(4,11(14)16-9-6-2)12(15)17-10-7-3/h5-8H,2-3,9-10H2,1,4H3.
What are the key properties of bis(prop-2-enyl) 2-methyl-2-prop-1-enylpropanedioate?
bis(prop-2-enyl) 2-methyl-2-prop-1-enylpropanedioate has a molecular weight of 238.28 g/mol, XLogP of 2.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 2-methyl-2-prop-1-enylpropanedioate is sourced from PubChem (CID 140996054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).