2-bromo-3-hexadecylphenol

C22H37BrO — CID 141212813

IUPAC2-bromo-3-hexadecylphenol
SMILESCCCCCCCCCCCCCCCCc1cccc(O)c1Br
InChIInChI=1S/C22H37BrO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-18-16-19-21(24)22(20)23/h16,18-19,24H,2-15,17H2,1H3
InChIKeyUFFRECIMHDFOBN-UHFFFAOYSA-N
MW397.44 g/mol
LogP8.18
Rot. Bonds15

About 2-bromo-3-hexadecylphenol

2-bromo-3-hexadecylphenol (PubChem CID 141212813) has the molecular formula C22H37BrO and a molecular weight of 397.44 g/mol. Its IUPAC name is 2-bromo-3-hexadecylphenol.

Molecular Properties

Compound Name2-bromo-3-hexadecylphenol
PubChem CID141212813
Molecular FormulaC22H37BrO
Molecular Weight397.44 g/mol
Exact Mass396.20
IUPAC Name2-bromo-3-hexadecylphenol
SMILESCCCCCCCCCCCCCCCCc1cccc(O)c1Br
InChIInChI=1S/C22H37BrO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-18-16-19-21(24)22(20)23/h16,18-19,24H,2-15,17H2,1H3
InChIKeyUFFRECIMHDFOBN-UHFFFAOYSA-N
XLogP8.18
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.44
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-dodecylphenol
CID 160834917
2-heptadecyl-6-[(3-heptadecyl-2-hydroxyphenyl)methyl]phenol
CID 101275914
2,3-di(nonadecyl)phenol
CID 151687635
2-dodecyl-6-[(3-dodecyl-2-hydroxyphenyl)methyl]phenol
CID 12617723
2-tert-butyl-3-nonylphenol
CID 150872346
CID 158595082
CID 158595082
2-octylphenol;tungsten
CID 157237523
CID 69025009
CID 69025009
2-butyl-3-hexylphenol
CID 141346396
3-butyl-2-hexylphenol
CID 66867063
2-decylphenol;hydrazine
CID 159983030
2-[(2-hydroxy-3-pentylphenyl)methyl]-6-pentylphenol
CID 101275830

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-hexadecylphenol?
The IUPAC name of 2-bromo-3-hexadecylphenol (CID 141212813) is 2-bromo-3-hexadecylphenol.
What is the SMILES notation for 2-bromo-3-hexadecylphenol?
The canonical SMILES for 2-bromo-3-hexadecylphenol is CCCCCCCCCCCCCCCCc1cccc(O)c1Br.
What is the InChIKey of 2-bromo-3-hexadecylphenol?
The InChIKey is UFFRECIMHDFOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37BrO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-18-16-19-21(24)22(20)23/h16,18-19,24H,2-15,17H2,1H3.
What are the key properties of 2-bromo-3-hexadecylphenol?
2-bromo-3-hexadecylphenol has a molecular weight of 397.44 g/mol, XLogP of 8.18, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-hexadecylphenol is sourced from PubChem (CID 141212813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).