1-O-ethyl 3-O-propyl 2-but-3-enylpropanedioate

C12H20O4 — CID 91751171

IUPAC1-O-ethyl 3-O-propyl 2-but-3-enylpropanedioate
SMILESC=CCCC(C(=O)OCC)C(=O)OCCC
InChIInChI=1S/C12H20O4/c1-4-7-8-10(11(13)15-6-3)12(14)16-9-5-2/h4,10H,1,5-9H2,2-3H3
InChIKeyYZOLINQKIXIFPE-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.09
Rot. Bonds8

About 1-O-ethyl 3-O-propyl 2-but-3-enylpropanedioate

1-O-ethyl 3-O-propyl 2-but-3-enylpropanedioate (PubChem CID 91751171) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-O-ethyl 3-O-propyl 2-but-3-enylpropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-propyl 2-but-3-enylpropanedioate
PubChem CID91751171
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name1-O-ethyl 3-O-propyl 2-but-3-enylpropanedioate
SMILESC=CCCC(C(=O)OCC)C(=O)OCCC
InChIInChI=1S/C12H20O4/c1-4-7-8-10(11(13)15-6-3)12(14)16-9-5-2/h4,10H,1,5-9H2,2-3H3
InChIKeyYZOLINQKIXIFPE-UHFFFAOYSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.09
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 1-O-ethyl 3-O-propyl 2-but-3-enylpropanedioate?
The IUPAC name of 1-O-ethyl 3-O-propyl 2-but-3-enylpropanedioate (CID 91751171) is 1-O-ethyl 3-O-propyl 2-but-3-enylpropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-propyl 2-but-3-enylpropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-propyl 2-but-3-enylpropanedioate is C=CCCC(C(=O)OCC)C(=O)OCCC.
What is the InChIKey of 1-O-ethyl 3-O-propyl 2-but-3-enylpropanedioate?
The InChIKey is YZOLINQKIXIFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-7-8-10(11(13)15-6-3)12(14)16-9-5-2/h4,10H,1,5-9H2,2-3H3.
What are the key properties of 1-O-ethyl 3-O-propyl 2-but-3-enylpropanedioate?
1-O-ethyl 3-O-propyl 2-but-3-enylpropanedioate has a molecular weight of 228.29 g/mol, XLogP of 2.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-propyl 2-but-3-enylpropanedioate is sourced from PubChem (CID 91751171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).