diethyl 2-[(4Z)-4-(1-bromopropylidene)-2-oxooxolan-3-yl]propanedioate

C14H19BrO6 — CID 11035851

IUPACdiethyl 2-[(4Z)-4-(1-bromopropylidene)-2-oxooxolan-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1C(=O)OC/C1=C(\Br)CC
InChIInChI=1S/C14H19BrO6/c1-4-9(15)8-7-21-12(16)10(8)11(13(17)19-5-2)14(18)20-6-3/h10-11H,4-7H2,1-3H3/b9-8+
InChIKeyATGYYDSGWHHMMU-CMDGGOBGSA-N
MW363.20 g/mol
LogP1.96
Rot. Bonds6

About diethyl 2-[(4Z)-4-(1-bromopropylidene)-2-oxooxolan-3-yl]propanedioate

diethyl 2-[(4Z)-4-(1-bromopropylidene)-2-oxooxolan-3-yl]propanedioate (PubChem CID 11035851) has the molecular formula C14H19BrO6 and a molecular weight of 363.20 g/mol. Its IUPAC name is diethyl 2-[(4Z)-4-(1-bromopropylidene)-2-oxooxolan-3-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4Z)-4-(1-bromopropylidene)-2-oxooxolan-3-yl]propanedioate
PubChem CID11035851
Molecular FormulaC14H19BrO6
Molecular Weight363.20 g/mol
Exact Mass362.04
IUPAC Namediethyl 2-[(4Z)-4-(1-bromopropylidene)-2-oxooxolan-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1C(=O)OC/C1=C(\Br)CC
InChIInChI=1S/C14H19BrO6/c1-4-9(15)8-7-21-12(16)10(8)11(13(17)19-5-2)14(18)20-6-3/h10-11H,4-7H2,1-3H3/b9-8+
InChIKeyATGYYDSGWHHMMU-CMDGGOBGSA-N
XLogP1.96
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4Z)-4-(1-bromopropylidene)-2-oxooxolan-3-yl]propanedioate?
The IUPAC name of diethyl 2-[(4Z)-4-(1-bromopropylidene)-2-oxooxolan-3-yl]propanedioate (CID 11035851) is diethyl 2-[(4Z)-4-(1-bromopropylidene)-2-oxooxolan-3-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(4Z)-4-(1-bromopropylidene)-2-oxooxolan-3-yl]propanedioate?
The canonical SMILES for diethyl 2-[(4Z)-4-(1-bromopropylidene)-2-oxooxolan-3-yl]propanedioate is CCOC(=O)C(C(=O)OCC)C1C(=O)OC/C1=C(\Br)CC.
What is the InChIKey of diethyl 2-[(4Z)-4-(1-bromopropylidene)-2-oxooxolan-3-yl]propanedioate?
The InChIKey is ATGYYDSGWHHMMU-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H19BrO6/c1-4-9(15)8-7-21-12(16)10(8)11(13(17)19-5-2)14(18)20-6-3/h10-11H,4-7H2,1-3H3/b9-8+.
What are the key properties of diethyl 2-[(4Z)-4-(1-bromopropylidene)-2-oxooxolan-3-yl]propanedioate?
diethyl 2-[(4Z)-4-(1-bromopropylidene)-2-oxooxolan-3-yl]propanedioate has a molecular weight of 363.20 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4Z)-4-(1-bromopropylidene)-2-oxooxolan-3-yl]propanedioate is sourced from PubChem (CID 11035851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).