diethyl 2-(4-bromopent-4-enyl)propanedioate

C12H19BrO4 — CID 139257229

IUPACdiethyl 2-(4-bromopent-4-enyl)propanedioate
SMILESC=C(Br)CCCC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H19BrO4/c1-4-16-11(14)10(12(15)17-5-2)8-6-7-9(3)13/h10H,3-8H2,1-2H3
InChIKeyRCCMWNUBNNKZDW-UHFFFAOYSA-N
MW307.18 g/mol
LogP2.81
Rot. Bonds8

About diethyl 2-(4-bromopent-4-enyl)propanedioate

diethyl 2-(4-bromopent-4-enyl)propanedioate (PubChem CID 139257229) has the molecular formula C12H19BrO4 and a molecular weight of 307.18 g/mol. Its IUPAC name is diethyl 2-(4-bromopent-4-enyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(4-bromopent-4-enyl)propanedioate
PubChem CID139257229
Molecular FormulaC12H19BrO4
Molecular Weight307.18 g/mol
Exact Mass306.05
IUPAC Namediethyl 2-(4-bromopent-4-enyl)propanedioate
SMILESC=C(Br)CCCC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H19BrO4/c1-4-16-11(14)10(12(15)17-5-2)8-6-7-9(3)13/h10H,3-8H2,1-2H3
InChIKeyRCCMWNUBNNKZDW-UHFFFAOYSA-N
XLogP2.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl 2-(4-bromopent-4-enyl)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 2-(8-bromooctyl)propanedioate
CID 12709136
18-ethoxy-17-ethoxycarbonyl-18-oxooctadecanoic acid
CID 86116026
diethyl 2-(2-bromoethyl)propanedioate
CID 19738440
tetraethyl (E)-dec-5-ene-1,1,10,10-tetracarboxylate
CID 135011026
ethyl 2-carbamoylhexanoate
CID 13444608
ethane;ethyl 2-acetylhexanoate
CID 90770730
(2R)-2-(4-ethoxy-4-oxobutyl)-3-methylidenebutanedioic acid
CID 162957864
diethyl 2-(12-trimethylsilyldodecyl)propanedioate
CID 86200825
diethyl 2-(5-methylhex-4-enyl)propanedioate
CID 10999682
diethyl 2-[4-(ethylamino)butyl]propanedioate
CID 118595670
1-O-ethyl 3-O-propyl 2-propylpropanedioate
CID 175366314
ethyl 2-acetyl-8-bromooctanoate
CID 21429321

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-bromopent-4-enyl)propanedioate?
The IUPAC name of diethyl 2-(4-bromopent-4-enyl)propanedioate (CID 139257229) is diethyl 2-(4-bromopent-4-enyl)propanedioate.
What is the SMILES notation for diethyl 2-(4-bromopent-4-enyl)propanedioate?
The canonical SMILES for diethyl 2-(4-bromopent-4-enyl)propanedioate is C=C(Br)CCCC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(4-bromopent-4-enyl)propanedioate?
The InChIKey is RCCMWNUBNNKZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrO4/c1-4-16-11(14)10(12(15)17-5-2)8-6-7-9(3)13/h10H,3-8H2,1-2H3.
What are the key properties of diethyl 2-(4-bromopent-4-enyl)propanedioate?
diethyl 2-(4-bromopent-4-enyl)propanedioate has a molecular weight of 307.18 g/mol, XLogP of 2.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-bromopent-4-enyl)propanedioate is sourced from PubChem (CID 139257229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).