butane;diethyl 2-but-3-enylpropanedioate

C15H28O4 — CID 18793367

IUPACbutane;diethyl 2-but-3-enylpropanedioate
SMILESC=CCCC(C(=O)OCC)C(=O)OCC.CCCC
InChIInChI=1S/C11H18O4.C4H10/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3;1-3-4-2/h4,9H,1,5-8H2,2-3H3;3-4H2,1-2H3
InChIKeyAQWJMTIMYQABOH-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.50
Rot. Bonds8

About butane;diethyl 2-but-3-enylpropanedioate

butane;diethyl 2-but-3-enylpropanedioate (PubChem CID 18793367) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is butane;diethyl 2-but-3-enylpropanedioate.

Molecular Properties

Compound Namebutane;diethyl 2-but-3-enylpropanedioate
PubChem CID18793367
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Namebutane;diethyl 2-but-3-enylpropanedioate
SMILESC=CCCC(C(=O)OCC)C(=O)OCC.CCCC
InChIInChI=1S/C11H18O4.C4H10/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3;1-3-4-2/h4,9H,1,5-8H2,2-3H3;3-4H2,1-2H3
InChIKeyAQWJMTIMYQABOH-UHFFFAOYSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.50
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 butane;diethyl 2-but-3-enylpropanedioate?
The IUPAC name of butane;diethyl 2-but-3-enylpropanedioate (CID 18793367) is butane;diethyl 2-but-3-enylpropanedioate.
What is the SMILES notation for butane;diethyl 2-but-3-enylpropanedioate?
The canonical SMILES for butane;diethyl 2-but-3-enylpropanedioate is C=CCCC(C(=O)OCC)C(=O)OCC.CCCC.
What is the InChIKey of butane;diethyl 2-but-3-enylpropanedioate?
The InChIKey is AQWJMTIMYQABOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4.C4H10/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3;1-3-4-2/h4,9H,1,5-8H2,2-3H3;3-4H2,1-2H3.
What are the key properties of butane;diethyl 2-but-3-enylpropanedioate?
butane;diethyl 2-but-3-enylpropanedioate has a molecular weight of 272.38 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;diethyl 2-but-3-enylpropanedioate is sourced from PubChem (CID 18793367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).