4-[5-(2-bromoethoxy)pentoxy]-2,3,6-trimethylphenol

C16H25BrO3 — CID 139840535

IUPAC4-[5-(2-bromoethoxy)pentoxy]-2,3,6-trimethylphenol
SMILESCc1cc(OCCCCCOCCBr)c(C)c(C)c1O
InChIInChI=1S/C16H25BrO3/c1-12-11-15(13(2)14(3)16(12)18)20-9-6-4-5-8-19-10-7-17/h11,18H,4-10H2,1-3H3
InChIKeySYEFCTDHFNQYPO-UHFFFAOYSA-N
MW345.28 g/mol
LogP4.28
Rot. Bonds9

About 4-[5-(2-bromoethoxy)pentoxy]-2,3,6-trimethylphenol

4-[5-(2-bromoethoxy)pentoxy]-2,3,6-trimethylphenol (PubChem CID 139840535) has the molecular formula C16H25BrO3 and a molecular weight of 345.28 g/mol. Its IUPAC name is 4-[5-(2-bromoethoxy)pentoxy]-2,3,6-trimethylphenol.

Molecular Properties

Compound Name4-[5-(2-bromoethoxy)pentoxy]-2,3,6-trimethylphenol
PubChem CID139840535
Molecular FormulaC16H25BrO3
Molecular Weight345.28 g/mol
Exact Mass344.10
IUPAC Name4-[5-(2-bromoethoxy)pentoxy]-2,3,6-trimethylphenol
SMILESCc1cc(OCCCCCOCCBr)c(C)c(C)c1O
InChIInChI=1S/C16H25BrO3/c1-12-11-15(13(2)14(3)16(12)18)20-9-6-4-5-8-19-10-7-17/h11,18H,4-10H2,1-3H3
InChIKeySYEFCTDHFNQYPO-UHFFFAOYSA-N
XLogP4.28
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-(2-bromoethoxy)-2,3,6-trimethylphenol
CID 10539183
4-(7-hydroxyheptoxy)-2,3,6-trimethylphenol
CID 10659422
4-[2-(2-hydroxyethylsulfanyl)ethoxy]-2,3,6-trimethylphenol
CID 139840536
2-(6-bromohexoxy)-3,6,7,10,11-pentahexadecoxytriphenylene
CID 133083329
2-(5-bromopentoxy)-3,6,7,10,11-pentahexoxytriphenylene
CID 102400325
2,5-dibutoxy-3,6-dimethylphenol
CID 90435242
1-(2-bromoethoxy)nonane
CID 59341239
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
4-[2-[2-(1,4-diazepan-1-yl)ethoxy]ethoxy]-2,3,6-trimethylphenol
CID 10853299
1-(3-bromopropoxy)-2,4,5-trimethylbenzene
CID 82089154
2-(10-bromodecoxy)-3,6,7,10,11-pentabutoxytriphenylene
CID 101044161
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-bromoethoxy)pentoxy]-2,3,6-trimethylphenol?
The IUPAC name of 4-[5-(2-bromoethoxy)pentoxy]-2,3,6-trimethylphenol (CID 139840535) is 4-[5-(2-bromoethoxy)pentoxy]-2,3,6-trimethylphenol.
What is the SMILES notation for 4-[5-(2-bromoethoxy)pentoxy]-2,3,6-trimethylphenol?
The canonical SMILES for 4-[5-(2-bromoethoxy)pentoxy]-2,3,6-trimethylphenol is Cc1cc(OCCCCCOCCBr)c(C)c(C)c1O.
What is the InChIKey of 4-[5-(2-bromoethoxy)pentoxy]-2,3,6-trimethylphenol?
The InChIKey is SYEFCTDHFNQYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrO3/c1-12-11-15(13(2)14(3)16(12)18)20-9-6-4-5-8-19-10-7-17/h11,18H,4-10H2,1-3H3.
What are the key properties of 4-[5-(2-bromoethoxy)pentoxy]-2,3,6-trimethylphenol?
4-[5-(2-bromoethoxy)pentoxy]-2,3,6-trimethylphenol has a molecular weight of 345.28 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-bromoethoxy)pentoxy]-2,3,6-trimethylphenol is sourced from PubChem (CID 139840535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).