diethyl 2-but-3-enyl-2-prop-2-enylpropanedioate

C14H22O4 — CID 11414136

IUPACdiethyl 2-but-3-enyl-2-prop-2-enylpropanedioate
SMILESC=CCCC(CC=C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H22O4/c1-5-9-11-14(10-6-2,12(15)17-7-3)13(16)18-8-4/h5-6H,1-2,7-11H2,3-4H3
InChIKeyCNDHCTQDPMWHJX-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.64
Rot. Bonds9

About diethyl 2-but-3-enyl-2-prop-2-enylpropanedioate

diethyl 2-but-3-enyl-2-prop-2-enylpropanedioate (PubChem CID 11414136) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is diethyl 2-but-3-enyl-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-but-3-enyl-2-prop-2-enylpropanedioate
PubChem CID11414136
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namediethyl 2-but-3-enyl-2-prop-2-enylpropanedioate
SMILESC=CCCC(CC=C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H22O4/c1-5-9-11-14(10-6-2,12(15)17-7-3)13(16)18-8-4/h5-6H,1-2,7-11H2,3-4H3
InChIKeyCNDHCTQDPMWHJX-UHFFFAOYSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.64
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 diethyl 2-but-3-enyl-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-but-3-enyl-2-prop-2-enylpropanedioate (CID 11414136) is diethyl 2-but-3-enyl-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-but-3-enyl-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-but-3-enyl-2-prop-2-enylpropanedioate is C=CCCC(CC=C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-but-3-enyl-2-prop-2-enylpropanedioate?
The InChIKey is CNDHCTQDPMWHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-5-9-11-14(10-6-2,12(15)17-7-3)13(16)18-8-4/h5-6H,1-2,7-11H2,3-4H3.
What are the key properties of diethyl 2-but-3-enyl-2-prop-2-enylpropanedioate?
diethyl 2-but-3-enyl-2-prop-2-enylpropanedioate has a molecular weight of 254.33 g/mol, XLogP of 2.64, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-but-3-enyl-2-prop-2-enylpropanedioate is sourced from PubChem (CID 11414136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).