pentadecan-2-yl 2-bromoacetate

C17H33BrO2 — CID 536336

IUPACpentadecan-2-yl 2-bromoacetate
SMILESCCCCCCCCCCCCCC(C)OC(=O)CBr
InChIInChI=1S/C17H33BrO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(2)20-17(19)15-18/h16H,3-15H2,1-2H3
InChIKeyYWIHESIZRKNLLM-UHFFFAOYSA-N
MW349.35 g/mol
LogP6.01
Rot. Bonds14

About pentadecan-2-yl 2-bromoacetate

pentadecan-2-yl 2-bromoacetate (PubChem CID 536336) has the molecular formula C17H33BrO2 and a molecular weight of 349.35 g/mol. Its IUPAC name is pentadecan-2-yl 2-bromoacetate.

Molecular Properties

Compound Namepentadecan-2-yl 2-bromoacetate
PubChem CID536336
Molecular FormulaC17H33BrO2
Molecular Weight349.35 g/mol
Exact Mass348.17
IUPAC Namepentadecan-2-yl 2-bromoacetate
SMILESCCCCCCCCCCCCCC(C)OC(=O)CBr
InChIInChI=1S/C17H33BrO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(2)20-17(19)15-18/h16H,3-15H2,1-2H3
InChIKeyYWIHESIZRKNLLM-UHFFFAOYSA-N
XLogP6.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.35
LogP ≤ 56.01
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

[(2S)-dodecan-2-yl] propanoate
CID 162853259
hexadecan-2-yl propanoate
CID 154494346
tetradecan-2-yl 6-bromohexanoate
CID 534466
dioctan-2-yl pentanedioate
CID 71404705
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
octatriacontan-2-yl dodecanoate
CID 174214599
nonan-2-yl butanoate
CID 551252
heptadecan-2-yl tetradecanoate
CID 54293612
4-O-decan-2-yl 1-O-pentan-2-yl butanedioate
CID 91702306
pentadecan-3-yl 2-bromoacetate
CID 536337

Frequently Asked Questions

What is the IUPAC name of pentadecan-2-yl 2-bromoacetate?
The IUPAC name of pentadecan-2-yl 2-bromoacetate (CID 536336) is pentadecan-2-yl 2-bromoacetate.
What is the SMILES notation for pentadecan-2-yl 2-bromoacetate?
The canonical SMILES for pentadecan-2-yl 2-bromoacetate is CCCCCCCCCCCCCC(C)OC(=O)CBr.
What is the InChIKey of pentadecan-2-yl 2-bromoacetate?
The InChIKey is YWIHESIZRKNLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33BrO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(2)20-17(19)15-18/h16H,3-15H2,1-2H3.
What are the key properties of pentadecan-2-yl 2-bromoacetate?
pentadecan-2-yl 2-bromoacetate has a molecular weight of 349.35 g/mol, XLogP of 6.01, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecan-2-yl 2-bromoacetate is sourced from PubChem (CID 536336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).