diethyl 2-(2-bromoprop-2-enyl)-2-[(2E)-penta-2,4-dienyl]propanedioate

C15H21BrO4 — CID 14175018

IUPACdiethyl 2-(2-bromoprop-2-enyl)-2-[(2E)-penta-2,4-dienyl]propanedioate
SMILESC=C/C=C/CC(CC(=C)Br)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H21BrO4/c1-5-8-9-10-15(11-12(4)16,13(17)19-6-2)14(18)20-7-3/h5,8-9H,1,4,6-7,10-11H2,2-3H3/b9-8+
InChIKeyRHDCKEJTEOGMPV-CMDGGOBGSA-N
MW345.23 g/mol
LogP3.53
Rot. Bonds9

About diethyl 2-(2-bromoprop-2-enyl)-2-[(2E)-penta-2,4-dienyl]propanedioate

diethyl 2-(2-bromoprop-2-enyl)-2-[(2E)-penta-2,4-dienyl]propanedioate (PubChem CID 14175018) has the molecular formula C15H21BrO4 and a molecular weight of 345.23 g/mol. Its IUPAC name is diethyl 2-(2-bromoprop-2-enyl)-2-[(2E)-penta-2,4-dienyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-bromoprop-2-enyl)-2-[(2E)-penta-2,4-dienyl]propanedioate
PubChem CID14175018
Molecular FormulaC15H21BrO4
Molecular Weight345.23 g/mol
Exact Mass344.06
IUPAC Namediethyl 2-(2-bromoprop-2-enyl)-2-[(2E)-penta-2,4-dienyl]propanedioate
SMILESC=C/C=C/CC(CC(=C)Br)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H21BrO4/c1-5-8-9-10-15(11-12(4)16,13(17)19-6-2)14(18)20-7-3/h5,8-9H,1,4,6-7,10-11H2,2-3H3/b9-8+
InChIKeyRHDCKEJTEOGMPV-CMDGGOBGSA-N
XLogP3.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-bromoprop-2-enyl)-2-[(2E)-penta-2,4-dienyl]propanedioate?
The IUPAC name of diethyl 2-(2-bromoprop-2-enyl)-2-[(2E)-penta-2,4-dienyl]propanedioate (CID 14175018) is diethyl 2-(2-bromoprop-2-enyl)-2-[(2E)-penta-2,4-dienyl]propanedioate.
What is the SMILES notation for diethyl 2-(2-bromoprop-2-enyl)-2-[(2E)-penta-2,4-dienyl]propanedioate?
The canonical SMILES for diethyl 2-(2-bromoprop-2-enyl)-2-[(2E)-penta-2,4-dienyl]propanedioate is C=C/C=C/CC(CC(=C)Br)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-bromoprop-2-enyl)-2-[(2E)-penta-2,4-dienyl]propanedioate?
The InChIKey is RHDCKEJTEOGMPV-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H21BrO4/c1-5-8-9-10-15(11-12(4)16,13(17)19-6-2)14(18)20-7-3/h5,8-9H,1,4,6-7,10-11H2,2-3H3/b9-8+.
What are the key properties of diethyl 2-(2-bromoprop-2-enyl)-2-[(2E)-penta-2,4-dienyl]propanedioate?
diethyl 2-(2-bromoprop-2-enyl)-2-[(2E)-penta-2,4-dienyl]propanedioate has a molecular weight of 345.23 g/mol, XLogP of 3.53, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-bromoprop-2-enyl)-2-[(2E)-penta-2,4-dienyl]propanedioate is sourced from PubChem (CID 14175018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).