dimethyl 2-bromo-2-(bromomethyl)pentanedioate

C8H12Br2O4 — CID 10359378

IUPACdimethyl 2-bromo-2-(bromomethyl)pentanedioate
SMILESCOC(=O)CCC(Br)(CBr)C(=O)OC
InChIInChI=1S/C8H12Br2O4/c1-13-6(11)3-4-8(10,5-9)7(12)14-2/h3-5H2,1-2H3
InChIKeyQYISQQJADAVYMU-UHFFFAOYSA-N
MW331.99 g/mol
LogP1.64
Rot. Bonds5

About dimethyl 2-bromo-2-(bromomethyl)pentanedioate

dimethyl 2-bromo-2-(bromomethyl)pentanedioate (PubChem CID 10359378) has the molecular formula C8H12Br2O4 and a molecular weight of 331.99 g/mol. Its IUPAC name is dimethyl 2-bromo-2-(bromomethyl)pentanedioate.

Molecular Properties

Compound Namedimethyl 2-bromo-2-(bromomethyl)pentanedioate
PubChem CID10359378
Molecular FormulaC8H12Br2O4
Molecular Weight331.99 g/mol
Exact Mass329.91
IUPAC Namedimethyl 2-bromo-2-(bromomethyl)pentanedioate
SMILESCOC(=O)CCC(Br)(CBr)C(=O)OC
InChIInChI=1S/C8H12Br2O4/c1-13-6(11)3-4-8(10,5-9)7(12)14-2/h3-5H2,1-2H3
InChIKeyQYISQQJADAVYMU-UHFFFAOYSA-N
XLogP1.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.99
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trimethyl 2-methylbutane-1,2,4-tricarboxylate
CID 121224403
methyl 5-bromo-4-chloro-4,5,5-trifluoropentanoate
CID 51342036
3-[bis(3-methoxy-3-oxopropyl)amino]propanoic acid
CID 172719871
dimethyl 2,2-dimethylhexanedioate
CID 28400
methyl 3-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 59280841
methyl 4-(dimethylamino)-4-methylpentanoate
CID 166717066
methyl acetate;methyl 4,4-dimethylpentanoate
CID 160958689
trimethyl (2R)-2-cyanobutane-1,2,4-tricarboxylate
CID 125499499
dimethyl 4-acetyl-4-propanoylheptanedioate
CID 20820343
methyl 3-[bromo-bis(3-methoxy-3-oxopropyl)stannyl]propanoate
CID 23330212
methyl 20-bromoicosanoate
CID 155895697
methyl 4-hydroxy-4-hydroxysulfanylpentanoate
CID 137414269

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-bromo-2-(bromomethyl)pentanedioate?
The IUPAC name of dimethyl 2-bromo-2-(bromomethyl)pentanedioate (CID 10359378) is dimethyl 2-bromo-2-(bromomethyl)pentanedioate.
What is the SMILES notation for dimethyl 2-bromo-2-(bromomethyl)pentanedioate?
The canonical SMILES for dimethyl 2-bromo-2-(bromomethyl)pentanedioate is COC(=O)CCC(Br)(CBr)C(=O)OC.
What is the InChIKey of dimethyl 2-bromo-2-(bromomethyl)pentanedioate?
The InChIKey is QYISQQJADAVYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Br2O4/c1-13-6(11)3-4-8(10,5-9)7(12)14-2/h3-5H2,1-2H3.
What are the key properties of dimethyl 2-bromo-2-(bromomethyl)pentanedioate?
dimethyl 2-bromo-2-(bromomethyl)pentanedioate has a molecular weight of 331.99 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-bromo-2-(bromomethyl)pentanedioate is sourced from PubChem (CID 10359378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).