methyl (2R,4R)-4-bromo-2-butyl-4-methyl-3-oxotetradecanoate

C20H37BrO3 — CID 129383512

IUPACmethyl (2R,4R)-4-bromo-2-butyl-4-methyl-3-oxotetradecanoate
SMILESCCCCCCCCCC[C@@](C)(Br)C(=O)[C@@H](CCCC)C(=O)OC
InChIInChI=1S/C20H37BrO3/c1-5-7-9-10-11-12-13-14-16-20(3,21)18(22)17(15-8-6-2)19(23)24-4/h17H,5-16H2,1-4H3/t17-,20-/m1/s1
InChIKeyMKTNCPGLOKUTSU-YLJYHZDGSA-N
MW405.42 g/mol
LogP6.22
Rot. Bonds15

About methyl (2R,4R)-4-bromo-2-butyl-4-methyl-3-oxotetradecanoate

methyl (2R,4R)-4-bromo-2-butyl-4-methyl-3-oxotetradecanoate (PubChem CID 129383512) has the molecular formula C20H37BrO3 and a molecular weight of 405.42 g/mol. Its IUPAC name is methyl (2R,4R)-4-bromo-2-butyl-4-methyl-3-oxotetradecanoate.

Molecular Properties

Compound Namemethyl (2R,4R)-4-bromo-2-butyl-4-methyl-3-oxotetradecanoate
PubChem CID129383512
Molecular FormulaC20H37BrO3
Molecular Weight405.42 g/mol
Exact Mass404.19
IUPAC Namemethyl (2R,4R)-4-bromo-2-butyl-4-methyl-3-oxotetradecanoate
SMILESCCCCCCCCCC[C@@](C)(Br)C(=O)[C@@H](CCCC)C(=O)OC
InChIInChI=1S/C20H37BrO3/c1-5-7-9-10-11-12-13-14-16-20(3,21)18(22)17(15-8-6-2)19(23)24-4/h17H,5-16H2,1-4H3/t17-,20-/m1/s1
InChIKeyMKTNCPGLOKUTSU-YLJYHZDGSA-N
XLogP6.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.42
LogP ≤ 56.22
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': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-4-bromo-2-butyl-4-methyl-3-oxotetradecanoate?
The IUPAC name of methyl (2R,4R)-4-bromo-2-butyl-4-methyl-3-oxotetradecanoate (CID 129383512) is methyl (2R,4R)-4-bromo-2-butyl-4-methyl-3-oxotetradecanoate.
What is the SMILES notation for methyl (2R,4R)-4-bromo-2-butyl-4-methyl-3-oxotetradecanoate?
The canonical SMILES for methyl (2R,4R)-4-bromo-2-butyl-4-methyl-3-oxotetradecanoate is CCCCCCCCCC[C@@](C)(Br)C(=O)[C@@H](CCCC)C(=O)OC.
What is the InChIKey of methyl (2R,4R)-4-bromo-2-butyl-4-methyl-3-oxotetradecanoate?
The InChIKey is MKTNCPGLOKUTSU-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H37BrO3/c1-5-7-9-10-11-12-13-14-16-20(3,21)18(22)17(15-8-6-2)19(23)24-4/h17H,5-16H2,1-4H3/t17-,20-/m1/s1.
What are the key properties of methyl (2R,4R)-4-bromo-2-butyl-4-methyl-3-oxotetradecanoate?
methyl (2R,4R)-4-bromo-2-butyl-4-methyl-3-oxotetradecanoate has a molecular weight of 405.42 g/mol, XLogP of 6.22, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-4-bromo-2-butyl-4-methyl-3-oxotetradecanoate is sourced from PubChem (CID 129383512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).