2-[bromo(hydroxy)methyl]-4-octylphenol

C15H23BrO2 — CID 129073686

IUPAC2-[bromo(hydroxy)methyl]-4-octylphenol
SMILESCCCCCCCCc1ccc(O)c(C(O)Br)c1
InChIInChI=1S/C15H23BrO2/c1-2-3-4-5-6-7-8-12-9-10-14(17)13(11-12)15(16)18/h9-11,15,17-18H,2-8H2,1H3
InChIKeyMZZPPCBHHNPDHT-UHFFFAOYSA-N
MW315.25 g/mol
LogP4.68
Rot. Bonds8

About 2-[bromo(hydroxy)methyl]-4-octylphenol

2-[bromo(hydroxy)methyl]-4-octylphenol (PubChem CID 129073686) has the molecular formula C15H23BrO2 and a molecular weight of 315.25 g/mol. Its IUPAC name is 2-[bromo(hydroxy)methyl]-4-octylphenol.

Molecular Properties

Compound Name2-[bromo(hydroxy)methyl]-4-octylphenol
PubChem CID129073686
Molecular FormulaC15H23BrO2
Molecular Weight315.25 g/mol
Exact Mass314.09
IUPAC Name2-[bromo(hydroxy)methyl]-4-octylphenol
SMILESCCCCCCCCc1ccc(O)c(C(O)Br)c1
InChIInChI=1S/C15H23BrO2/c1-2-3-4-5-6-7-8-12-9-10-14(17)13(11-12)15(16)18/h9-11,15,17-18H,2-8H2,1H3
InChIKeyMZZPPCBHHNPDHT-UHFFFAOYSA-N
XLogP4.68
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-hexyl-2-propan-2-ylphenol
CID 154277952
2-[(2-hydroxy-5-octadecylphenyl)disulfanyl]-4-octadecylphenol
CID 71319393
4-nonyl-2-pentylphenol
CID 86162849
2-methyl-4-octadecylphenol
CID 3022311
(2-hydroxy-5-propylphenyl)methanediol
CID 139434284
2-ethyl-4-heptylphenol
CID 58289223
2-[nitroso(phenyl)methyl]-4-nonylphenol
CID 54349256
4-hexyl-2-(2-hydroxyphenyl)phenol
CID 139699928
2-[2,2-dihydroxyethyl-[(2-hydroxy-5-octylphenyl)methyl]amino]ethane-1,1-diol
CID 101326369
2-[2,2-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol
CID 101326363
CID 175900742
CID 175900742
2-ethyl-5-nonylphenol
CID 54394722

Frequently Asked Questions

What is the IUPAC name of 2-[bromo(hydroxy)methyl]-4-octylphenol?
The IUPAC name of 2-[bromo(hydroxy)methyl]-4-octylphenol (CID 129073686) is 2-[bromo(hydroxy)methyl]-4-octylphenol.
What is the SMILES notation for 2-[bromo(hydroxy)methyl]-4-octylphenol?
The canonical SMILES for 2-[bromo(hydroxy)methyl]-4-octylphenol is CCCCCCCCc1ccc(O)c(C(O)Br)c1.
What is the InChIKey of 2-[bromo(hydroxy)methyl]-4-octylphenol?
The InChIKey is MZZPPCBHHNPDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO2/c1-2-3-4-5-6-7-8-12-9-10-14(17)13(11-12)15(16)18/h9-11,15,17-18H,2-8H2,1H3.
What are the key properties of 2-[bromo(hydroxy)methyl]-4-octylphenol?
2-[bromo(hydroxy)methyl]-4-octylphenol has a molecular weight of 315.25 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo(hydroxy)methyl]-4-octylphenol is sourced from PubChem (CID 129073686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).