methyl (2S)-2-bromotetradecanoate

C15H29BrO2 — CID 95858647

IUPACmethyl (2S)-2-bromotetradecanoate
SMILESCCCCCCCCCCCC[C@H](Br)C(=O)OC
InChIInChI=1S/C15H29BrO2/c1-3-4-5-6-7-8-9-10-11-12-13-14(16)15(17)18-2/h14H,3-13H2,1-2H3/t14-/m0/s1
InChIKeyNTDPLPAGWMERRU-AWEZNQCLSA-N
MW321.30 g/mol
LogP5.23
Rot. Bonds12

About methyl (2S)-2-bromotetradecanoate

methyl (2S)-2-bromotetradecanoate (PubChem CID 95858647) has the molecular formula C15H29BrO2 and a molecular weight of 321.30 g/mol. Its IUPAC name is methyl (2S)-2-bromotetradecanoate.

Molecular Properties

Compound Namemethyl (2S)-2-bromotetradecanoate
PubChem CID95858647
Molecular FormulaC15H29BrO2
Molecular Weight321.30 g/mol
Exact Mass320.14
IUPAC Namemethyl (2S)-2-bromotetradecanoate
SMILESCCCCCCCCCCCC[C@H](Br)C(=O)OC
InChIInChI=1S/C15H29BrO2/c1-3-4-5-6-7-8-9-10-11-12-13-14(16)15(17)18-2/h14H,3-13H2,1-2H3/t14-/m0/s1
InChIKeyNTDPLPAGWMERRU-AWEZNQCLSA-N
XLogP5.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.30
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-bromo-2-hydroxyhexadecanoate
CID 71429988
octyl 2-bromododecanoate
CID 146451299
tert-butyl (2R)-2-bromoundecanoate
CID 139709166
methyl 2-bromo-4-butoxybutanoate
CID 21468873
dimethyl 2-dodecylpropanedioate
CID 158514957
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
methyl 2-undecyltridecanoate
CID 176610383
methyl 2-bromo-3-(octylamino)propanoate
CID 103261436
methyl (2S)-2-methylnonanoate
CID 12525304
methyl (2S)-2-aminotridecanoate
CID 88583666
methyl 2-aminononadecanoate
CID 140839745

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-bromotetradecanoate?
The IUPAC name of methyl (2S)-2-bromotetradecanoate (CID 95858647) is methyl (2S)-2-bromotetradecanoate.
What is the SMILES notation for methyl (2S)-2-bromotetradecanoate?
The canonical SMILES for methyl (2S)-2-bromotetradecanoate is CCCCCCCCCCCC[C@H](Br)C(=O)OC.
What is the InChIKey of methyl (2S)-2-bromotetradecanoate?
The InChIKey is NTDPLPAGWMERRU-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H29BrO2/c1-3-4-5-6-7-8-9-10-11-12-13-14(16)15(17)18-2/h14H,3-13H2,1-2H3/t14-/m0/s1.
What are the key properties of methyl (2S)-2-bromotetradecanoate?
methyl (2S)-2-bromotetradecanoate has a molecular weight of 321.30 g/mol, XLogP of 5.23, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-bromotetradecanoate is sourced from PubChem (CID 95858647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).