2-(18-bromooctadecoxymethyl)-2-methyloxirane

C22H43BrO2 — CID 88708364

IUPAC2-(18-bromooctadecoxymethyl)-2-methyloxirane
SMILESCC1(COCCCCCCCCCCCCCCCCCCBr)CO1
InChIInChI=1S/C22H43BrO2/c1-22(21-25-22)20-24-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-23/h2-21H2,1H3
InChIKeyQNGIPUMUDKWUPA-UHFFFAOYSA-N
MW419.49 g/mol
LogP7.43
Rot. Bonds20

About 2-(18-bromooctadecoxymethyl)-2-methyloxirane

2-(18-bromooctadecoxymethyl)-2-methyloxirane (PubChem CID 88708364) has the molecular formula C22H43BrO2 and a molecular weight of 419.49 g/mol. Its IUPAC name is 2-(18-bromooctadecoxymethyl)-2-methyloxirane.

Molecular Properties

Compound Name2-(18-bromooctadecoxymethyl)-2-methyloxirane
PubChem CID88708364
Molecular FormulaC22H43BrO2
Molecular Weight419.49 g/mol
Exact Mass418.24
IUPAC Name2-(18-bromooctadecoxymethyl)-2-methyloxirane
SMILESCC1(COCCCCCCCCCCCCCCCCCCBr)CO1
InChIInChI=1S/C22H43BrO2/c1-22(21-25-22)20-24-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-23/h2-21H2,1H3
InChIKeyQNGIPUMUDKWUPA-UHFFFAOYSA-N
XLogP7.43
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.49
LogP ≤ 57.43
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(heptoxymethyl)-2-methyloxirane
CID 23468444
2-methyl-2-(pentoxymethyl)oxirane
CID 23468435
2-methyl-2-(2-propoxyethoxymethyl)oxirane
CID 59969166
trimethyl-[methyl-[3-[(2-methyloxiran-2-yl)methoxy]propyl]-trimethylsilyloxysilyl]oxysilane
CID 177268731
1,8-bis(4-bromobutoxy)octane
CID 139648501
1,5-bis(4-bromobutoxy)pentane
CID 139648570
(2S)-2-(3-bromopropyl)-2-methyloxirane
CID 102064585
[4-[dimethyl-[3-[(2-methyloxiran-2-yl)methoxy]propyl]silyl]phenyl]-dimethyl-[3-[(2-methyloxiran-2-yl)methoxy]propyl]silane
CID 101222737
3-[5-[(3,7,7,8,9,9-hexamethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methoxy]pentoxymethyl]-3,7,7,8,9,9-hexamethyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 135254050
4-[4-[4-[(2-methyloxiran-2-yl)methoxy]butoxy]phenyl]benzonitrile
CID 58309053
(4S)-4-(4-bromobutoxymethyl)-2,2-dimethyl-1,3-dioxolane
CID 118624680
1-bromo-8-butoxyoctane
CID 88564770

Frequently Asked Questions

What is the IUPAC name of 2-(18-bromooctadecoxymethyl)-2-methyloxirane?
The IUPAC name of 2-(18-bromooctadecoxymethyl)-2-methyloxirane (CID 88708364) is 2-(18-bromooctadecoxymethyl)-2-methyloxirane.
What is the SMILES notation for 2-(18-bromooctadecoxymethyl)-2-methyloxirane?
The canonical SMILES for 2-(18-bromooctadecoxymethyl)-2-methyloxirane is CC1(COCCCCCCCCCCCCCCCCCCBr)CO1.
What is the InChIKey of 2-(18-bromooctadecoxymethyl)-2-methyloxirane?
The InChIKey is QNGIPUMUDKWUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43BrO2/c1-22(21-25-22)20-24-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-23/h2-21H2,1H3.
What are the key properties of 2-(18-bromooctadecoxymethyl)-2-methyloxirane?
2-(18-bromooctadecoxymethyl)-2-methyloxirane has a molecular weight of 419.49 g/mol, XLogP of 7.43, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(18-bromooctadecoxymethyl)-2-methyloxirane is sourced from PubChem (CID 88708364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).