dibutyl 2-bromobutanedioate

C12H21BrO4 — CID 45116964

IUPACdibutyl 2-bromobutanedioate
SMILESCCCCOC(=O)CC(Br)C(=O)OCCCC
InChIInChI=1S/C12H21BrO4/c1-3-5-7-16-11(14)9-10(13)12(15)17-8-6-4-2/h10H,3-9H2,1-2H3
InChIKeyNCHJNBRDMKLSTM-UHFFFAOYSA-N
MW309.20 g/mol
LogP2.83
Rot. Bonds9

About dibutyl 2-bromobutanedioate

dibutyl 2-bromobutanedioate (PubChem CID 45116964) has the molecular formula C12H21BrO4 and a molecular weight of 309.20 g/mol. Its IUPAC name is dibutyl 2-bromobutanedioate.

Molecular Properties

Compound Namedibutyl 2-bromobutanedioate
PubChem CID45116964
Molecular FormulaC12H21BrO4
Molecular Weight309.20 g/mol
Exact Mass308.06
IUPAC Namedibutyl 2-bromobutanedioate
SMILESCCCCOC(=O)CC(Br)C(=O)OCCCC
InChIInChI=1S/C12H21BrO4/c1-3-5-7-16-11(14)9-10(13)12(15)17-8-6-4-2/h10H,3-9H2,1-2H3
InChIKeyNCHJNBRDMKLSTM-UHFFFAOYSA-N
XLogP2.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 52.83
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'}

Analyze dibutyl 2-bromobutanedioate 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

3-bromo-4-oxo-4-pentoxybutanoic acid
CID 59549468
diethyl (2S)-2-bromobutanedioate
CID 10422366
butyl 3-bromo-4-(4-methoxyphenyl)-4-oxobutanoate
CID 25140764
heptyl 2-bromobutanoate
CID 527510
octyl 2-bromododecanoate
CID 146451299
dodecyl 2-bromo-5-pentanoyloxypentanoate
CID 146451302
butyl 3-bromo-2-oxopentanoate
CID 86648534
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
butyl 3-amino-4-hydroxybutanoate
CID 87601141
sodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid
CID 18538186
undecyl 2,2-dibromoacetate
CID 71430039
octyl 2,2-dibromoacetate
CID 13035529

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-bromobutanedioate?
The IUPAC name of dibutyl 2-bromobutanedioate (CID 45116964) is dibutyl 2-bromobutanedioate.
What is the SMILES notation for dibutyl 2-bromobutanedioate?
The canonical SMILES for dibutyl 2-bromobutanedioate is CCCCOC(=O)CC(Br)C(=O)OCCCC.
What is the InChIKey of dibutyl 2-bromobutanedioate?
The InChIKey is NCHJNBRDMKLSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO4/c1-3-5-7-16-11(14)9-10(13)12(15)17-8-6-4-2/h10H,3-9H2,1-2H3.
What are the key properties of dibutyl 2-bromobutanedioate?
dibutyl 2-bromobutanedioate has a molecular weight of 309.20 g/mol, XLogP of 2.83, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-bromobutanedioate is sourced from PubChem (CID 45116964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).