4-bromo-2-dodecylphenol

C18H29BrO — CID 25207881

IUPAC4-bromo-2-dodecylphenol
SMILESCCCCCCCCCCCCc1cc(Br)ccc1O
InChIInChI=1S/C18H29BrO/c1-2-3-4-5-6-7-8-9-10-11-12-16-15-17(19)13-14-18(16)20/h13-15,20H,2-12H2,1H3
InChIKeyPPOZSLSEKZAPFI-UHFFFAOYSA-N
MW341.33 g/mol
LogP6.62
Rot. Bonds11

About 4-bromo-2-dodecylphenol

4-bromo-2-dodecylphenol (PubChem CID 25207881) has the molecular formula C18H29BrO and a molecular weight of 341.33 g/mol. Its IUPAC name is 4-bromo-2-dodecylphenol.

Molecular Properties

Compound Name4-bromo-2-dodecylphenol
PubChem CID25207881
Molecular FormulaC18H29BrO
Molecular Weight341.33 g/mol
Exact Mass340.14
IUPAC Name4-bromo-2-dodecylphenol
SMILESCCCCCCCCCCCCc1cc(Br)ccc1O
InChIInChI=1S/C18H29BrO/c1-2-3-4-5-6-7-8-9-10-11-12-16-15-17(19)13-14-18(16)20/h13-15,20H,2-12H2,1H3
InChIKeyPPOZSLSEKZAPFI-UHFFFAOYSA-N
XLogP6.62
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.33
LogP ≤ 56.62
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

4-bromo-2-hexylphenol
CID 22134514
2-tridecylbenzene-1,4-diol
CID 19033717
CID 70568956
CID 70568956
sodium 2-dodecylbenzene-1,4-diol
CID 23460783
4-nonyl-2-pentylphenol
CID 86162849
CID 70369806
CID 70369806
4-heptyl-2,5-di(pentadecyl)phenol
CID 90276181
4,5-didecylbenzene-1,2-diol
CID 15667809
4-bromo-2-[[methyl(pentyl)amino]methyl]phenol
CID 82977633
4-butoxy-2-octadecylphenol
CID 21499280
2-dodecylphenol
CID 160834917
2-hexyl-4-nitrosophenol
CID 139609706

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-dodecylphenol?
The IUPAC name of 4-bromo-2-dodecylphenol (CID 25207881) is 4-bromo-2-dodecylphenol.
What is the SMILES notation for 4-bromo-2-dodecylphenol?
The canonical SMILES for 4-bromo-2-dodecylphenol is CCCCCCCCCCCCc1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-dodecylphenol?
The InChIKey is PPOZSLSEKZAPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrO/c1-2-3-4-5-6-7-8-9-10-11-12-16-15-17(19)13-14-18(16)20/h13-15,20H,2-12H2,1H3.
What are the key properties of 4-bromo-2-dodecylphenol?
4-bromo-2-dodecylphenol has a molecular weight of 341.33 g/mol, XLogP of 6.62, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-dodecylphenol is sourced from PubChem (CID 25207881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).