acetic acid;3-(4-tert-butylphenyl)-4-iodophenol

C18H21IO3 — CID 173025845

IUPACacetic acid;3-(4-tert-butylphenyl)-4-iodophenol
SMILESCC(=O)O.CC(C)(C)c1ccc(-c2cc(O)ccc2I)cc1
InChIInChI=1S/C16H17IO.C2H4O2/c1-16(2,3)12-6-4-11(5-7-12)14-10-13(18)8-9-15(14)17;1-2(3)4/h4-10,18H,1-3H3;1H3,(H,3,4)
InChIKeyDBVSBGPSAPWHGH-UHFFFAOYSA-N
MW412.27 g/mol
LogP5.05
Rot. Bonds1

About acetic acid;3-(4-tert-butylphenyl)-4-iodophenol

acetic acid;3-(4-tert-butylphenyl)-4-iodophenol (PubChem CID 173025845) has the molecular formula C18H21IO3 and a molecular weight of 412.27 g/mol. Its IUPAC name is acetic acid;3-(4-tert-butylphenyl)-4-iodophenol.

Molecular Properties

Compound Nameacetic acid;3-(4-tert-butylphenyl)-4-iodophenol
PubChem CID173025845
Molecular FormulaC18H21IO3
Molecular Weight412.27 g/mol
Exact Mass412.05
IUPAC Nameacetic acid;3-(4-tert-butylphenyl)-4-iodophenol
SMILESCC(=O)O.CC(C)(C)c1ccc(-c2cc(O)ccc2I)cc1
InChIInChI=1S/C16H17IO.C2H4O2/c1-16(2,3)12-6-4-11(5-7-12)14-10-13(18)8-9-15(14)17;1-2(3)4/h4-10,18H,1-3H3;1H3,(H,3,4)
InChIKeyDBVSBGPSAPWHGH-UHFFFAOYSA-N
XLogP5.05
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.27
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-tert-butylphenyl)benzene-1,3-diol
CID 57237092
acetic acid;1-tert-butyl-4-iodobenzene
CID 172850232
1-tert-butyl-4-(2-iodophenyl)benzene
CID 22914033
4-[2-[4-[2-[4-hydroxy-2-(4-hydroxyphenyl)phenyl]propan-2-yl]phenyl]propan-2-yl]-3-(4-hydroxyphenyl)phenol
CID 159532417
5-tert-butyl-3-(4-tert-butylphenyl)-2-hydroxybenzoic acid
CID 19832850
acetic acid;biphenylen-2-ol
CID 71351696
4-[5-hydroxy-2-(4-hydroxyphenyl)phenyl]benzoic acid
CID 175428259
4-tert-butylphenol;nickel
CID 162056786
4-tert-butylphenol;cobalt
CID 174380967
bis(4-tert-butylphenol);zirconium
CID 87864994
4-tert-butylphenol;titanium
CID 20801499
1-[3-(3-tert-butylphenyl)-4-iodophenyl]ethanone
CID 126646750

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-(4-tert-butylphenyl)-4-iodophenol?
The IUPAC name of acetic acid;3-(4-tert-butylphenyl)-4-iodophenol (CID 173025845) is acetic acid;3-(4-tert-butylphenyl)-4-iodophenol.
What is the SMILES notation for acetic acid;3-(4-tert-butylphenyl)-4-iodophenol?
The canonical SMILES for acetic acid;3-(4-tert-butylphenyl)-4-iodophenol is CC(=O)O.CC(C)(C)c1ccc(-c2cc(O)ccc2I)cc1.
What is the InChIKey of acetic acid;3-(4-tert-butylphenyl)-4-iodophenol?
The InChIKey is DBVSBGPSAPWHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17IO.C2H4O2/c1-16(2,3)12-6-4-11(5-7-12)14-10-13(18)8-9-15(14)17;1-2(3)4/h4-10,18H,1-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;3-(4-tert-butylphenyl)-4-iodophenol?
acetic acid;3-(4-tert-butylphenyl)-4-iodophenol has a molecular weight of 412.27 g/mol, XLogP of 5.05, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-(4-tert-butylphenyl)-4-iodophenol is sourced from PubChem (CID 173025845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).