2-[(3-bromo-2-ethyl-2-methylcyclobutyl)oxymethyl]oxane

C13H23BrO2 — CID 66345728

IUPAC2-[(3-bromo-2-ethyl-2-methylcyclobutyl)oxymethyl]oxane
SMILESCCC1(C)C(Br)CC1OCC1CCCCO1
InChIInChI=1S/C13H23BrO2/c1-3-13(2)11(14)8-12(13)16-9-10-6-4-5-7-15-10/h10-12H,3-9H2,1-2H3
InChIKeySHSWTHZWQNIBFY-UHFFFAOYSA-N
MW291.23 g/mol
LogP3.52
Rot. Bonds4

About 2-[(3-bromo-2-ethyl-2-methylcyclobutyl)oxymethyl]oxane

2-[(3-bromo-2-ethyl-2-methylcyclobutyl)oxymethyl]oxane (PubChem CID 66345728) has the molecular formula C13H23BrO2 and a molecular weight of 291.23 g/mol. Its IUPAC name is 2-[(3-bromo-2-ethyl-2-methylcyclobutyl)oxymethyl]oxane.

Molecular Properties

Compound Name2-[(3-bromo-2-ethyl-2-methylcyclobutyl)oxymethyl]oxane
PubChem CID66345728
Molecular FormulaC13H23BrO2
Molecular Weight291.23 g/mol
Exact Mass290.09
IUPAC Name2-[(3-bromo-2-ethyl-2-methylcyclobutyl)oxymethyl]oxane
SMILESCCC1(C)C(Br)CC1OCC1CCCCO1
InChIInChI=1S/C13H23BrO2/c1-3-13(2)11(14)8-12(13)16-9-10-6-4-5-7-15-10/h10-12H,3-9H2,1-2H3
InChIKeySHSWTHZWQNIBFY-UHFFFAOYSA-N
XLogP3.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(3-bromo-2-ethyl-2-methylcyclobutyl)oxymethyl]oxolane
CID 66344041
2-[(3-bromospiro[3.4]octan-1-yl)oxymethyl]oxolane
CID 66343412
2-[(3-chloro-2,2-diethylcyclobutyl)oxymethyl]oxolane
CID 66343413
2-[(3-chloro-2,2-dimethylcyclobutyl)oxymethyl]oxolane
CID 66343624
[(2R)-oxan-2-yl]methyl methanesulfonate
CID 86621777
2-[(3-chlorocyclobutyl)oxymethyl]oxane
CID 66345100
2,2-dimethyl-5-(oxan-2-ylmethoxy)cyclopentan-1-amine
CID 79856841
3-(oxan-2-ylmethoxy)cyclohexan-1-one
CID 79618470
3-(cycloheptylmethoxy)-2-ethyl-2-methylcyclobutan-1-amine
CID 114249124
3-(oxolan-2-ylmethoxy)cyclopentan-1-one
CID 79643554
[4-[[(2R)-oxan-2-yl]methoxy]piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 124608319
3-(oxolan-2-ylmethoxy)spiro[3.6]decan-1-ol
CID 66368745

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2-ethyl-2-methylcyclobutyl)oxymethyl]oxane?
The IUPAC name of 2-[(3-bromo-2-ethyl-2-methylcyclobutyl)oxymethyl]oxane (CID 66345728) is 2-[(3-bromo-2-ethyl-2-methylcyclobutyl)oxymethyl]oxane.
What is the SMILES notation for 2-[(3-bromo-2-ethyl-2-methylcyclobutyl)oxymethyl]oxane?
The canonical SMILES for 2-[(3-bromo-2-ethyl-2-methylcyclobutyl)oxymethyl]oxane is CCC1(C)C(Br)CC1OCC1CCCCO1.
What is the InChIKey of 2-[(3-bromo-2-ethyl-2-methylcyclobutyl)oxymethyl]oxane?
The InChIKey is SHSWTHZWQNIBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrO2/c1-3-13(2)11(14)8-12(13)16-9-10-6-4-5-7-15-10/h10-12H,3-9H2,1-2H3.
What are the key properties of 2-[(3-bromo-2-ethyl-2-methylcyclobutyl)oxymethyl]oxane?
2-[(3-bromo-2-ethyl-2-methylcyclobutyl)oxymethyl]oxane has a molecular weight of 291.23 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2-ethyl-2-methylcyclobutyl)oxymethyl]oxane is sourced from PubChem (CID 66345728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).