acetic acid;1-tert-butyl-4-iodobenzene

C12H17IO2 — CID 172850232

IUPACacetic acid;1-tert-butyl-4-iodobenzene
SMILESCC(=O)O.CC(C)(C)c1ccc(I)cc1
InChIInChI=1S/C10H13I.C2H4O2/c1-10(2,3)8-4-6-9(11)7-5-8;1-2(3)4/h4-7H,1-3H3;1H3,(H,3,4)
InChIKeyXYTLUODUJCIOON-UHFFFAOYSA-N
MW320.17 g/mol
LogP3.68
Rot. Bonds

About acetic acid;1-tert-butyl-4-iodobenzene

acetic acid;1-tert-butyl-4-iodobenzene (PubChem CID 172850232) has the molecular formula C12H17IO2 and a molecular weight of 320.17 g/mol. Its IUPAC name is acetic acid;1-tert-butyl-4-iodobenzene.

Molecular Properties

Compound Nameacetic acid;1-tert-butyl-4-iodobenzene
PubChem CID172850232
Molecular FormulaC12H17IO2
Molecular Weight320.17 g/mol
Exact Mass320.03
IUPAC Nameacetic acid;1-tert-butyl-4-iodobenzene
SMILESCC(=O)O.CC(C)(C)c1ccc(I)cc1
InChIInChI=1S/C10H13I.C2H4O2/c1-10(2,3)8-4-6-9(11)7-5-8;1-2(3)4/h4-7H,1-3H3;1H3,(H,3,4)
InChIKeyXYTLUODUJCIOON-UHFFFAOYSA-N
XLogP3.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-tert-butylphenyl)-N'-(4-iodophenyl)oxamide
CID 108529818
1-tert-butyl-4-iodobenzene;hydron;tetrafluoroborate
CID 174811942
bis(4-tert-butylphenyl)-(4-iodophenyl)tellanium
CID 171726684
1-tert-butyl-4-iodobenzene;tetraphenylboranuide
CID 89461890
acetic acid;3-(4-tert-butylphenyl)-4-iodophenol
CID 173025845
N-[4-[1-hydroxy-1-(4-iodophenyl)ethyl]phenyl]acetamide
CID 71145880
4-tert-butylbenzoic acid;copper
CID 67780260
2,2-bis(4-tert-butylphenyl)-2-hydroxyacetic acid
CID 23377158
CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
CID 54604773
(2R)-2-(4-tert-butylphenoxy)-3-(4-iodophenyl)propanoic acid
CID 100535777
iodobenzene;propan-2-one
CID 159413459

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-tert-butyl-4-iodobenzene?
The IUPAC name of acetic acid;1-tert-butyl-4-iodobenzene (CID 172850232) is acetic acid;1-tert-butyl-4-iodobenzene.
What is the SMILES notation for acetic acid;1-tert-butyl-4-iodobenzene?
The canonical SMILES for acetic acid;1-tert-butyl-4-iodobenzene is CC(=O)O.CC(C)(C)c1ccc(I)cc1.
What is the InChIKey of acetic acid;1-tert-butyl-4-iodobenzene?
The InChIKey is XYTLUODUJCIOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13I.C2H4O2/c1-10(2,3)8-4-6-9(11)7-5-8;1-2(3)4/h4-7H,1-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;1-tert-butyl-4-iodobenzene?
acetic acid;1-tert-butyl-4-iodobenzene has a molecular weight of 320.17 g/mol, XLogP of 3.68, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-tert-butyl-4-iodobenzene is sourced from PubChem (CID 172850232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).