dibutyl 2-bromo-3-chlorobutanedioate

C12H20BrClO4 — CID 87322576

IUPACdibutyl 2-bromo-3-chlorobutanedioate
SMILESCCCCOC(=O)C(Cl)C(Br)C(=O)OCCCC
InChIInChI=1S/C12H20BrClO4/c1-3-5-7-17-11(15)9(13)10(14)12(16)18-8-6-4-2/h9-10H,3-8H2,1-2H3
InChIKeyXVFKCCXHJNOYBA-UHFFFAOYSA-N
MW343.65 g/mol
LogP3.04
Rot. Bonds9

About dibutyl 2-bromo-3-chlorobutanedioate

dibutyl 2-bromo-3-chlorobutanedioate (PubChem CID 87322576) has the molecular formula C12H20BrClO4 and a molecular weight of 343.65 g/mol. Its IUPAC name is dibutyl 2-bromo-3-chlorobutanedioate.

Molecular Properties

Compound Namedibutyl 2-bromo-3-chlorobutanedioate
PubChem CID87322576
Molecular FormulaC12H20BrClO4
Molecular Weight343.65 g/mol
Exact Mass342.02
IUPAC Namedibutyl 2-bromo-3-chlorobutanedioate
SMILESCCCCOC(=O)C(Cl)C(Br)C(=O)OCCCC
InChIInChI=1S/C12H20BrClO4/c1-3-5-7-17-11(15)9(13)10(14)12(16)18-8-6-4-2/h9-10H,3-8H2,1-2H3
InChIKeyXVFKCCXHJNOYBA-UHFFFAOYSA-N
XLogP3.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.65
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dipentyl 2,3-dichlorobutanedioate
CID 87640918
dibutyl 2-bromobutanedioate
CID 45116964
dihexyl 2-bromo-3-fluorobutanedioate
CID 5271582
undecyl 2,2-dibromoacetate
CID 71430039
octyl 2,2-dibromoacetate
CID 13035529
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
butyl 2-acetyl-3-oxobutanoate
CID 4571459
octadecyl 2-chloro-2-hydroxyacetate
CID 174607709
nonyl 2-chloropropanoate
CID 527519
3-bromo-4-oxo-4-pentoxybutanoic acid
CID 59549468
butyl 2,5-dichloropentanoate
CID 22111746
butyl 2-butylhexanoate;stannane
CID 172996715

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-bromo-3-chlorobutanedioate?
The IUPAC name of dibutyl 2-bromo-3-chlorobutanedioate (CID 87322576) is dibutyl 2-bromo-3-chlorobutanedioate.
What is the SMILES notation for dibutyl 2-bromo-3-chlorobutanedioate?
The canonical SMILES for dibutyl 2-bromo-3-chlorobutanedioate is CCCCOC(=O)C(Cl)C(Br)C(=O)OCCCC.
What is the InChIKey of dibutyl 2-bromo-3-chlorobutanedioate?
The InChIKey is XVFKCCXHJNOYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrClO4/c1-3-5-7-17-11(15)9(13)10(14)12(16)18-8-6-4-2/h9-10H,3-8H2,1-2H3.
What are the key properties of dibutyl 2-bromo-3-chlorobutanedioate?
dibutyl 2-bromo-3-chlorobutanedioate has a molecular weight of 343.65 g/mol, XLogP of 3.04, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-bromo-3-chlorobutanedioate is sourced from PubChem (CID 87322576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).