tetradecyl 3-bromo-2-oxopropanoate

C17H31BrO3 — CID 134208650

IUPACtetradecyl 3-bromo-2-oxopropanoate
SMILESCCCCCCCCCCCCCCOC(=O)C(=O)CBr
InChIInChI=1S/C17H31BrO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-17(20)16(19)15-18/h2-15H2,1H3
InChIKeyGZSLNMVZKCOERI-UHFFFAOYSA-N
MW363.34 g/mol
LogP5.19
Rot. Bonds15

About tetradecyl 3-bromo-2-oxopropanoate

tetradecyl 3-bromo-2-oxopropanoate (PubChem CID 134208650) has the molecular formula C17H31BrO3 and a molecular weight of 363.34 g/mol. Its IUPAC name is tetradecyl 3-bromo-2-oxopropanoate.

Molecular Properties

Compound Nametetradecyl 3-bromo-2-oxopropanoate
PubChem CID134208650
Molecular FormulaC17H31BrO3
Molecular Weight363.34 g/mol
Exact Mass362.15
IUPAC Nametetradecyl 3-bromo-2-oxopropanoate
SMILESCCCCCCCCCCCCCCOC(=O)C(=O)CBr
InChIInChI=1S/C17H31BrO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-17(20)16(19)15-18/h2-15H2,1H3
InChIKeyGZSLNMVZKCOERI-UHFFFAOYSA-N
XLogP5.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.34
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octyl 3-bromo-2-oxopropanoate
CID 134208644
hexyl 3-bromo-2-oxopropanoate
CID 23332064
butyl 3-bromo-2-oxopropanoate
CID 23332070
ditridecyl oxalate
CID 18377796
hexadecyl 2-oxooctanoate
CID 145051782
potassium 2-nonoxy-2-oxoacetate
CID 102118471
calcium bis(2-hexadecoxy-2-oxoacetate)
CID 161005993
dioctyl 2,3-dimethylbut-2-enedioate
CID 173381299
undecyl (E)-2-methylbut-2-enoate
CID 91701896
dioctyl 2,3-dimethylidenebutanedioate
CID 140613144
1-O-decyl 4-O-octyl 2,3-dimethylidenebutanedioate
CID 139708320
dibutyl 2,5-dioxohexanedioate
CID 90415648

Frequently Asked Questions

What is the IUPAC name of tetradecyl 3-bromo-2-oxopropanoate?
The IUPAC name of tetradecyl 3-bromo-2-oxopropanoate (CID 134208650) is tetradecyl 3-bromo-2-oxopropanoate.
What is the SMILES notation for tetradecyl 3-bromo-2-oxopropanoate?
The canonical SMILES for tetradecyl 3-bromo-2-oxopropanoate is CCCCCCCCCCCCCCOC(=O)C(=O)CBr.
What is the InChIKey of tetradecyl 3-bromo-2-oxopropanoate?
The InChIKey is GZSLNMVZKCOERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31BrO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-17(20)16(19)15-18/h2-15H2,1H3.
What are the key properties of tetradecyl 3-bromo-2-oxopropanoate?
tetradecyl 3-bromo-2-oxopropanoate has a molecular weight of 363.34 g/mol, XLogP of 5.19, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 3-bromo-2-oxopropanoate is sourced from PubChem (CID 134208650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).