methyl 3-bromo-2-hydroxyhexadecanoate

C17H33BrO3 — CID 71429988

IUPACmethyl 3-bromo-2-hydroxyhexadecanoate
SMILESCCCCCCCCCCCCCC(Br)C(O)C(=O)OC
InChIInChI=1S/C17H33BrO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(18)16(19)17(20)21-2/h15-16,19H,3-14H2,1-2H3
InChIKeyBAFKJRYGBIMGJW-UHFFFAOYSA-N
MW365.35 g/mol
LogP4.98
Rot. Bonds14

About methyl 3-bromo-2-hydroxyhexadecanoate

methyl 3-bromo-2-hydroxyhexadecanoate (PubChem CID 71429988) has the molecular formula C17H33BrO3 and a molecular weight of 365.35 g/mol. Its IUPAC name is methyl 3-bromo-2-hydroxyhexadecanoate.

Molecular Properties

Compound Namemethyl 3-bromo-2-hydroxyhexadecanoate
PubChem CID71429988
Molecular FormulaC17H33BrO3
Molecular Weight365.35 g/mol
Exact Mass364.16
IUPAC Namemethyl 3-bromo-2-hydroxyhexadecanoate
SMILESCCCCCCCCCCCCCC(Br)C(O)C(=O)OC
InChIInChI=1S/C17H33BrO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(18)16(19)17(20)21-2/h15-16,19H,3-14H2,1-2H3
InChIKeyBAFKJRYGBIMGJW-UHFFFAOYSA-N
XLogP4.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

methyl (2R,3S)-2,3-dibromononanoate
CID 134966243
methyl (2S)-2-bromotetradecanoate
CID 95858647
methyl (2S,3R)-2,3-dihydroxydodecanoate
CID 11806949
methyl (2S,3R)-2,3-dihydroxyhexadecanoate
CID 101007980
dimethyl 2-dodecylpropanedioate
CID 158514957
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
methyl (2S)-2-hydroxyheptanoate
CID 71444954
methyl 2-undecyltridecanoate
CID 176610383
methyl (2S)-2-methylnonanoate
CID 12525304
methyl (2S)-2-aminotridecanoate
CID 88583666
methyl 2-aminononadecanoate
CID 140839745
methyl (2R)-2-methyltetradecanoate
CID 163045577

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2-hydroxyhexadecanoate?
The IUPAC name of methyl 3-bromo-2-hydroxyhexadecanoate (CID 71429988) is methyl 3-bromo-2-hydroxyhexadecanoate.
What is the SMILES notation for methyl 3-bromo-2-hydroxyhexadecanoate?
The canonical SMILES for methyl 3-bromo-2-hydroxyhexadecanoate is CCCCCCCCCCCCCC(Br)C(O)C(=O)OC.
What is the InChIKey of methyl 3-bromo-2-hydroxyhexadecanoate?
The InChIKey is BAFKJRYGBIMGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33BrO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(18)16(19)17(20)21-2/h15-16,19H,3-14H2,1-2H3.
What are the key properties of methyl 3-bromo-2-hydroxyhexadecanoate?
methyl 3-bromo-2-hydroxyhexadecanoate has a molecular weight of 365.35 g/mol, XLogP of 4.98, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-2-hydroxyhexadecanoate is sourced from PubChem (CID 71429988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).