bis(prop-2-enyl) 2-propylpropanedioate

C12H18O4 — CID 23372052

IUPACbis(prop-2-enyl) 2-propylpropanedioate
SMILESC=CCOC(=O)C(CCC)C(=O)OCC=C
InChIInChI=1S/C12H18O4/c1-4-7-10(11(13)15-8-5-2)12(14)16-9-6-3/h5-6,10H,2-4,7-9H2,1H3
InChIKeyRVPIWUPYDCITPP-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.86
Rot. Bonds8

About bis(prop-2-enyl) 2-propylpropanedioate

bis(prop-2-enyl) 2-propylpropanedioate (PubChem CID 23372052) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is bis(prop-2-enyl) 2-propylpropanedioate.

Molecular Properties

Compound Namebis(prop-2-enyl) 2-propylpropanedioate
PubChem CID23372052
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namebis(prop-2-enyl) 2-propylpropanedioate
SMILESC=CCOC(=O)C(CCC)C(=O)OCC=C
InChIInChI=1S/C12H18O4/c1-4-7-10(11(13)15-8-5-2)12(14)16-9-6-3/h5-6,10H,2-4,7-9H2,1H3
InChIKeyRVPIWUPYDCITPP-UHFFFAOYSA-N
XLogP1.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.86
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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Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 2-propylpropanedioate?
The IUPAC name of bis(prop-2-enyl) 2-propylpropanedioate (CID 23372052) is bis(prop-2-enyl) 2-propylpropanedioate.
What is the SMILES notation for bis(prop-2-enyl) 2-propylpropanedioate?
The canonical SMILES for bis(prop-2-enyl) 2-propylpropanedioate is C=CCOC(=O)C(CCC)C(=O)OCC=C.
What is the InChIKey of bis(prop-2-enyl) 2-propylpropanedioate?
The InChIKey is RVPIWUPYDCITPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-7-10(11(13)15-8-5-2)12(14)16-9-6-3/h5-6,10H,2-4,7-9H2,1H3.
What are the key properties of bis(prop-2-enyl) 2-propylpropanedioate?
bis(prop-2-enyl) 2-propylpropanedioate has a molecular weight of 226.27 g/mol, XLogP of 1.86, 8 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-propylpropanedioate is sourced from PubChem (CID 23372052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).