diethyl 2-[(E)-but-2-enyl]-2-but-2-ynylpropanedioate

C15H22O4 — CID 10934406

IUPACdiethyl 2-[(E)-but-2-enyl]-2-but-2-ynylpropanedioate
SMILESCC#CCC(C/C=C/C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H22O4/c1-5-9-11-15(12-10-6-2,13(16)18-7-3)14(17)19-8-4/h5,9H,7-8,11-12H2,1-4H3/b9-5+
InChIKeyQJRIFWSGBSHLGC-WEVVVXLNSA-N
MW266.34 g/mol
LogP2.48
Rot. Bonds7

About diethyl 2-[(E)-but-2-enyl]-2-but-2-ynylpropanedioate

diethyl 2-[(E)-but-2-enyl]-2-but-2-ynylpropanedioate (PubChem CID 10934406) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is diethyl 2-[(E)-but-2-enyl]-2-but-2-ynylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-but-2-enyl]-2-but-2-ynylpropanedioate
PubChem CID10934406
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Namediethyl 2-[(E)-but-2-enyl]-2-but-2-ynylpropanedioate
SMILESCC#CCC(C/C=C/C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H22O4/c1-5-9-11-15(12-10-6-2,13(16)18-7-3)14(17)19-8-4/h5,9H,7-8,11-12H2,1-4H3/b9-5+
InChIKeyQJRIFWSGBSHLGC-WEVVVXLNSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.48
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

Diethyl diallylmalonate
CID 76664
1,1-Diethyl cyclopent-3-ene-1,1-dicarboxylate
CID 10987569
1-(Ethoxycarbonyl)cyclopent-3-ene-1-carboxylic acid
CID 24729733
Dimethyl 3-cyclopentene-1,1-dicarboxylate
CID 699253
(E)-4-Hexenoic acid, 2-acetyl-2-(2-buten-1-yl)-, ethyl ester
CID 5363816
Diethyl 2-[(2E)-2-butenyl]malonate
CID 5466541
Diethyl 2-but-2-ynyl-2-prop-2-enylpropanedioate
CID 10264215
4-Heptenoic acid, 2-acetyl-2-methyl-, ethyl ester, (E)-
CID 5363071
4-Hexenoic acid, 2-acetyl-2-methyl-, ethyl ester, (E)-
CID 5363859
Diethyl 2-[(2E)-2,7-octadienyl]malonate
CID 5466562
Diethyl (but-3-en-1-yl)(propargyl)malonate
CID 10777193
Diethyl 2-oct-2-ynyl-2-prop-2-enylpropanedioate
CID 11150980

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-but-2-enyl]-2-but-2-ynylpropanedioate?
The IUPAC name of diethyl 2-[(E)-but-2-enyl]-2-but-2-ynylpropanedioate (CID 10934406) is diethyl 2-[(E)-but-2-enyl]-2-but-2-ynylpropanedioate.
What is the SMILES notation for diethyl 2-[(E)-but-2-enyl]-2-but-2-ynylpropanedioate?
The canonical SMILES for diethyl 2-[(E)-but-2-enyl]-2-but-2-ynylpropanedioate is CC#CCC(C/C=C/C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-but-2-enyl]-2-but-2-ynylpropanedioate?
The InChIKey is QJRIFWSGBSHLGC-WEVVVXLNSA-N. The full InChI is InChI=1S/C15H22O4/c1-5-9-11-15(12-10-6-2,13(16)18-7-3)14(17)19-8-4/h5,9H,7-8,11-12H2,1-4H3/b9-5+.
What are the key properties of diethyl 2-[(E)-but-2-enyl]-2-but-2-ynylpropanedioate?
diethyl 2-[(E)-but-2-enyl]-2-but-2-ynylpropanedioate has a molecular weight of 266.34 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-but-2-enyl]-2-but-2-ynylpropanedioate is sourced from PubChem (CID 10934406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).