diethyl 2-prop-1-enyl-2-prop-2-ynylpropanedioate

C13H18O4 — CID 91553464

IUPACdiethyl 2-prop-1-enyl-2-prop-2-ynylpropanedioate
SMILESC#CCC(C=CC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H18O4/c1-5-9-13(10-6-2,11(14)16-7-3)12(15)17-8-4/h1,6,10H,7-9H2,2-4H3
InChIKeyAJPAQDYTXZRNNZ-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.70
Rot. Bonds6

About diethyl 2-prop-1-enyl-2-prop-2-ynylpropanedioate

diethyl 2-prop-1-enyl-2-prop-2-ynylpropanedioate (PubChem CID 91553464) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is diethyl 2-prop-1-enyl-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namediethyl 2-prop-1-enyl-2-prop-2-ynylpropanedioate
PubChem CID91553464
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namediethyl 2-prop-1-enyl-2-prop-2-ynylpropanedioate
SMILESC#CCC(C=CC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H18O4/c1-5-9-13(10-6-2,11(14)16-7-3)12(15)17-8-4/h1,6,10H,7-9H2,2-4H3
InChIKeyAJPAQDYTXZRNNZ-UHFFFAOYSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.70
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,1-Diethyl cyclopent-3-ene-1,1-dicarboxylate
CID 10987569
Diethyl 2-[(2E)-2-butenyl]malonate
CID 5466541
Diethyl 2-but-2-ynyl-2-prop-2-enylpropanedioate
CID 10264215
dimethyl 2-[(E)-but-2-enyl]-2-prop-2-ynylpropanedioate
CID 13809211
dimethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate
CID 14271069
diethyl 2-[(E)-3-cyclopropylprop-2-enyl]-2-prop-2-ynylpropanedioate
CID 101111971
diethyl 2-[(E)-hex-2-enyl]-2-prop-2-ynylpropanedioate
CID 101198582
diethyl 2-[(E)-3-methylhept-2-enyl]-2-prop-2-ynylpropanedioate
CID 101198584
dimethyl 2-[(E)-but-2-enyl]-2-(4,4-dimethylpent-2-ynyl)propanedioate
CID 102377337
Diethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate
CID 10880020
diethyl 2-[(E)-but-2-enyl]-2-but-2-ynylpropanedioate
CID 10934406
Diethyl 2-allyl-2-(prop-2-ynyl)malonate
CID 10988319

Frequently Asked Questions

What is the IUPAC name of diethyl 2-prop-1-enyl-2-prop-2-ynylpropanedioate?
The IUPAC name of diethyl 2-prop-1-enyl-2-prop-2-ynylpropanedioate (CID 91553464) is diethyl 2-prop-1-enyl-2-prop-2-ynylpropanedioate.
What is the SMILES notation for diethyl 2-prop-1-enyl-2-prop-2-ynylpropanedioate?
The canonical SMILES for diethyl 2-prop-1-enyl-2-prop-2-ynylpropanedioate is C#CCC(C=CC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-prop-1-enyl-2-prop-2-ynylpropanedioate?
The InChIKey is AJPAQDYTXZRNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-5-9-13(10-6-2,11(14)16-7-3)12(15)17-8-4/h1,6,10H,7-9H2,2-4H3.
What are the key properties of diethyl 2-prop-1-enyl-2-prop-2-ynylpropanedioate?
diethyl 2-prop-1-enyl-2-prop-2-ynylpropanedioate has a molecular weight of 238.28 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-prop-1-enyl-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 91553464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).