propyl 4-bromo-3-(2-chloroacetyl)oxybutanoate

C9H14BrClO4 — CID 139957282

IUPACpropyl 4-bromo-3-(2-chloroacetyl)oxybutanoate
SMILESCCCOC(=O)CC(CBr)OC(=O)CCl
InChIInChI=1S/C9H14BrClO4/c1-2-3-14-8(12)4-7(5-10)15-9(13)6-11/h7H,2-6H2,1H3
InChIKeyQMOGQVRSLXGQFS-UHFFFAOYSA-N
MW301.56 g/mol
LogP1.88
Rot. Bonds7

About propyl 4-bromo-3-(2-chloroacetyl)oxybutanoate

propyl 4-bromo-3-(2-chloroacetyl)oxybutanoate (PubChem CID 139957282) has the molecular formula C9H14BrClO4 and a molecular weight of 301.56 g/mol. Its IUPAC name is propyl 4-bromo-3-(2-chloroacetyl)oxybutanoate.

Molecular Properties

Compound Namepropyl 4-bromo-3-(2-chloroacetyl)oxybutanoate
PubChem CID139957282
Molecular FormulaC9H14BrClO4
Molecular Weight301.56 g/mol
Exact Mass299.98
IUPAC Namepropyl 4-bromo-3-(2-chloroacetyl)oxybutanoate
SMILESCCCOC(=O)CC(CBr)OC(=O)CCl
InChIInChI=1S/C9H14BrClO4/c1-2-3-14-8(12)4-7(5-10)15-9(13)6-11/h7H,2-6H2,1H3
InChIKeyQMOGQVRSLXGQFS-UHFFFAOYSA-N
XLogP1.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.56
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze propyl 4-bromo-3-(2-chloroacetyl)oxybutanoate 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

butyl 3-(2-chloroacetyl)oxy-4-iodobutanoate
CID 139957330
(1-chloro-4-oxo-4-propoxybutan-2-yl) pentanoate
CID 139957417
(1-bromo-4-methoxy-4-oxobutan-2-yl) pentanoate
CID 139957263
(1-oxo-1-propoxypentan-3-yl) nonanoate
CID 19889262
propyl 3-aminobutanoate
CID 43247954
[1-bromo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] pentanoate
CID 139957374
butyl 3-acetyloxy-4-chlorobutanoate
CID 139957299
propyl 2-fluoroacetate
CID 24957
4-O-(6-ethyloctan-3-yl) 1-O-propyl butanedioate
CID 91702561
propyl 2,3-dibromopropanoate
CID 522726
4-O-[1,3-di(butanoyloxy)propan-2-yl] 1-O-propyl butanedioate
CID 159327262
1-O-propan-2-yl 4-O-propyl 2-methylbutanedioate
CID 173239867

Frequently Asked Questions

What is the IUPAC name of propyl 4-bromo-3-(2-chloroacetyl)oxybutanoate?
The IUPAC name of propyl 4-bromo-3-(2-chloroacetyl)oxybutanoate (CID 139957282) is propyl 4-bromo-3-(2-chloroacetyl)oxybutanoate.
What is the SMILES notation for propyl 4-bromo-3-(2-chloroacetyl)oxybutanoate?
The canonical SMILES for propyl 4-bromo-3-(2-chloroacetyl)oxybutanoate is CCCOC(=O)CC(CBr)OC(=O)CCl.
What is the InChIKey of propyl 4-bromo-3-(2-chloroacetyl)oxybutanoate?
The InChIKey is QMOGQVRSLXGQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrClO4/c1-2-3-14-8(12)4-7(5-10)15-9(13)6-11/h7H,2-6H2,1H3.
What are the key properties of propyl 4-bromo-3-(2-chloroacetyl)oxybutanoate?
propyl 4-bromo-3-(2-chloroacetyl)oxybutanoate has a molecular weight of 301.56 g/mol, XLogP of 1.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-bromo-3-(2-chloroacetyl)oxybutanoate is sourced from PubChem (CID 139957282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).