4-[(3-bromo-4-methylphenoxy)methyl]oxan-4-ol

C13H17BrO3 — CID 167959882

IUPAC4-[(3-bromo-4-methylphenoxy)methyl]oxan-4-ol
SMILESCc1ccc(OCC2(O)CCOCC2)cc1Br
InChIInChI=1S/C13H17BrO3/c1-10-2-3-11(8-12(10)14)17-9-13(15)4-6-16-7-5-13/h2-3,8,15H,4-7,9H2,1H3
InChIKeyPLNLIYKPGUMPOX-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.68
Rot. Bonds3

About 4-[(3-bromo-4-methylphenoxy)methyl]oxan-4-ol

4-[(3-bromo-4-methylphenoxy)methyl]oxan-4-ol (PubChem CID 167959882) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 4-[(3-bromo-4-methylphenoxy)methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[(3-bromo-4-methylphenoxy)methyl]oxan-4-ol
PubChem CID167959882
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name4-[(3-bromo-4-methylphenoxy)methyl]oxan-4-ol
SMILESCc1ccc(OCC2(O)CCOCC2)cc1Br
InChIInChI=1S/C13H17BrO3/c1-10-2-3-11(8-12(10)14)17-9-13(15)4-6-16-7-5-13/h2-3,8,15H,4-7,9H2,1H3
InChIKeyPLNLIYKPGUMPOX-UHFFFAOYSA-N
XLogP2.68
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-ethylphenoxy)methyl]oxan-4-ol
CID 126703265
4-[(4-aminophenoxy)methyl]oxan-4-ol
CID 123445715
5-[(4-hydroxyoxan-4-yl)methoxy]-1,3-dimethylbenzimidazol-2-one
CID 167822885
2-bromo-4-[(3-bromo-4-methylphenoxy)methoxy]-1-methylbenzene
CID 166607692
2-(2-bromo-4-methylphenoxy)-N-[(4-hydroxyoxan-4-yl)methyl]acetamide
CID 79037091
3-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzamide
CID 103849475
1-[3-[(4-hydroxyoxan-4-yl)methoxy]phenyl]pyridin-2-one
CID 167974231
dimethyl 5-[(4-hydroxyoxan-4-yl)methoxy]benzene-1,3-dicarboxylate
CID 167836282
4-[(2-fluoro-4-methylphenoxy)methyl]oxan-4-ol
CID 90208688
2-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene
CID 130995615
1-[(3-methyl-4-propan-2-ylphenoxy)methyl]cyclopentan-1-ol
CID 65212688
2-bromo-N-[[(3R)-3-hydroxyoxolan-3-yl]methyl]-5-methoxybenzamide
CID 129397711

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-methylphenoxy)methyl]oxan-4-ol?
The IUPAC name of 4-[(3-bromo-4-methylphenoxy)methyl]oxan-4-ol (CID 167959882) is 4-[(3-bromo-4-methylphenoxy)methyl]oxan-4-ol.
What is the SMILES notation for 4-[(3-bromo-4-methylphenoxy)methyl]oxan-4-ol?
The canonical SMILES for 4-[(3-bromo-4-methylphenoxy)methyl]oxan-4-ol is Cc1ccc(OCC2(O)CCOCC2)cc1Br.
What is the InChIKey of 4-[(3-bromo-4-methylphenoxy)methyl]oxan-4-ol?
The InChIKey is PLNLIYKPGUMPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-10-2-3-11(8-12(10)14)17-9-13(15)4-6-16-7-5-13/h2-3,8,15H,4-7,9H2,1H3.
What are the key properties of 4-[(3-bromo-4-methylphenoxy)methyl]oxan-4-ol?
4-[(3-bromo-4-methylphenoxy)methyl]oxan-4-ol has a molecular weight of 301.18 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-methylphenoxy)methyl]oxan-4-ol is sourced from PubChem (CID 167959882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).