diethyl 2-[(Z)-but-2-enyl]-2-butylpropanedioate

C15H26O4 — CID 5356862

IUPACdiethyl 2-[(Z)-but-2-enyl]-2-butylpropanedioate
SMILESC/C=C\CC(CCCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H26O4/c1-5-9-11-15(12-10-6-2,13(16)18-7-3)14(17)19-8-4/h5,9H,6-8,10-12H2,1-4H3/b9-5-
InChIKeyQAFHGVOPDMQVML-UITAMQMPSA-N
MW270.37 g/mol
LogP3.26
Rot. Bonds9

About diethyl 2-[(Z)-but-2-enyl]-2-butylpropanedioate

diethyl 2-[(Z)-but-2-enyl]-2-butylpropanedioate (PubChem CID 5356862) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is diethyl 2-[(Z)-but-2-enyl]-2-butylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(Z)-but-2-enyl]-2-butylpropanedioate
PubChem CID5356862
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Namediethyl 2-[(Z)-but-2-enyl]-2-butylpropanedioate
SMILESC/C=C\CC(CCCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H26O4/c1-5-9-11-15(12-10-6-2,13(16)18-7-3)14(17)19-8-4/h5,9H,6-8,10-12H2,1-4H3/b9-5-
InChIKeyQAFHGVOPDMQVML-UITAMQMPSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.26
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

tetraethyl pentadecane-4,4,10,10-tetracarboxylate
CID 134314067
(E)-2-ethoxycarbonyl-2-ethylhex-4-enoic acid
CID 103974452
triethyl nonane-1,5,5-tricarboxylate
CID 15567677
diethyl 2-amino-2-[(E)-but-2-enyl]propanedioate
CID 62705264
4-acetyl-4-ethoxycarbonyloctanoic acid
CID 12823714
diethyl 2-butyl-2-prop-2-ynylpropanedioate
CID 12020975
diethyl 2-(4-oxobutyl)-2-[(2E)-penta-2,4-dienyl]propanedioate
CID 10063153
triethyl pentadecane-1,2,2-tricarboxylate
CID 86108292
dipentyl 2-butyl-2-prop-2-enylpropanedioate
CID 141391860
tetraethyl dodecane-1,1,8,8-tetracarboxylate
CID 141426863
diethyl 2-(3-hydroxypropyl)-2-propylpropanedioate
CID 103972820
diethyl 2-but-3-ynyl-2-[(Z)-hex-2-enyl]propanedioate
CID 101265253

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(Z)-but-2-enyl]-2-butylpropanedioate?
The IUPAC name of diethyl 2-[(Z)-but-2-enyl]-2-butylpropanedioate (CID 5356862) is diethyl 2-[(Z)-but-2-enyl]-2-butylpropanedioate.
What is the SMILES notation for diethyl 2-[(Z)-but-2-enyl]-2-butylpropanedioate?
The canonical SMILES for diethyl 2-[(Z)-but-2-enyl]-2-butylpropanedioate is C/C=C\CC(CCCC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(Z)-but-2-enyl]-2-butylpropanedioate?
The InChIKey is QAFHGVOPDMQVML-UITAMQMPSA-N. The full InChI is InChI=1S/C15H26O4/c1-5-9-11-15(12-10-6-2,13(16)18-7-3)14(17)19-8-4/h5,9H,6-8,10-12H2,1-4H3/b9-5-.
What are the key properties of diethyl 2-[(Z)-but-2-enyl]-2-butylpropanedioate?
diethyl 2-[(Z)-but-2-enyl]-2-butylpropanedioate has a molecular weight of 270.37 g/mol, XLogP of 3.26, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(Z)-but-2-enyl]-2-butylpropanedioate is sourced from PubChem (CID 5356862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).