undecyl 2-[3-(2-bromoethyl)oxiran-2-yl]acetate

C17H31BrO3 — CID 176570983

IUPACundecyl 2-[3-(2-bromoethyl)oxiran-2-yl]acetate
SMILESCCCCCCCCCCCOC(=O)CC1OC1CCBr
InChIInChI=1S/C17H31BrO3/c1-2-3-4-5-6-7-8-9-10-13-20-17(19)14-16-15(21-16)11-12-18/h15-16H,2-14H2,1H3
InChIKeyZGLAGTTYFRFMCA-UHFFFAOYSA-N
MW363.34 g/mol
LogP5.00
Rot. Bonds14

About undecyl 2-[3-(2-bromoethyl)oxiran-2-yl]acetate

undecyl 2-[3-(2-bromoethyl)oxiran-2-yl]acetate (PubChem CID 176570983) has the molecular formula C17H31BrO3 and a molecular weight of 363.34 g/mol. Its IUPAC name is undecyl 2-[3-(2-bromoethyl)oxiran-2-yl]acetate.

Molecular Properties

Compound Nameundecyl 2-[3-(2-bromoethyl)oxiran-2-yl]acetate
PubChem CID176570983
Molecular FormulaC17H31BrO3
Molecular Weight363.34 g/mol
Exact Mass362.15
IUPAC Nameundecyl 2-[3-(2-bromoethyl)oxiran-2-yl]acetate
SMILESCCCCCCCCCCCOC(=O)CC1OC1CCBr
InChIInChI=1S/C17H31BrO3/c1-2-3-4-5-6-7-8-9-10-13-20-17(19)14-16-15(21-16)11-12-18/h15-16H,2-14H2,1H3
InChIKeyZGLAGTTYFRFMCA-UHFFFAOYSA-N
XLogP5.00
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.34
LogP ≤ 55.00
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-decyloxiran-2-yl)acetyl]oxyethyl 2-(3-decyloxiran-2-yl)acetate
CID 101288776
2-[2-(3-undecyloxiran-2-yl)acetyl]oxyethyl 2-(3-undecyloxiran-2-yl)acetate
CID 101288837
tridecyl 3-bromopropanoate
CID 164886492
2-[3-(3-nonyloxiran-2-yl)propanoyloxy]ethyl 3-(3-nonyloxiran-2-yl)propanoate
CID 101288777
4-O-(7-bromoheptyl) 1-O-pentyl butanedioate
CID 91701512
nonyl 7-bromoheptanoate
CID 167312747
7-bromoheptyl dodecanoate
CID 167312758
9-bromononyl octanoate
CID 170743021
bis[3-(3-nonyloxiran-2-yl)propyl] but-2-enedioate
CID 54261110
10-(3-pentyloxiran-2-yl)decyl prop-2-enoate
CID 141175333
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141

Frequently Asked Questions

What is the IUPAC name of undecyl 2-[3-(2-bromoethyl)oxiran-2-yl]acetate?
The IUPAC name of undecyl 2-[3-(2-bromoethyl)oxiran-2-yl]acetate (CID 176570983) is undecyl 2-[3-(2-bromoethyl)oxiran-2-yl]acetate.
What is the SMILES notation for undecyl 2-[3-(2-bromoethyl)oxiran-2-yl]acetate?
The canonical SMILES for undecyl 2-[3-(2-bromoethyl)oxiran-2-yl]acetate is CCCCCCCCCCCOC(=O)CC1OC1CCBr.
What is the InChIKey of undecyl 2-[3-(2-bromoethyl)oxiran-2-yl]acetate?
The InChIKey is ZGLAGTTYFRFMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31BrO3/c1-2-3-4-5-6-7-8-9-10-13-20-17(19)14-16-15(21-16)11-12-18/h15-16H,2-14H2,1H3.
What are the key properties of undecyl 2-[3-(2-bromoethyl)oxiran-2-yl]acetate?
undecyl 2-[3-(2-bromoethyl)oxiran-2-yl]acetate has a molecular weight of 363.34 g/mol, XLogP of 5.00, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 2-[3-(2-bromoethyl)oxiran-2-yl]acetate is sourced from PubChem (CID 176570983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).