1-iodo-2,3,4-trimethylbenzene;bis(3-methylcyclobutane-1-carboxylic acid)

C21H31IO4 — CID 175967133

IUPAC1-iodo-2,3,4-trimethylbenzene;bis(3-methylcyclobutane-1-carboxylic acid)
SMILESCC1CC(C(=O)O)C1.CC1CC(C(=O)O)C1.Cc1ccc(I)c(C)c1C
InChIInChI=1S/C9H11I.2C6H10O2/c1-6-4-5-9(10)8(3)7(6)2;2*1-4-2-5(3-4)6(7)8/h4-5H,1-3H3;2*4-5H,2-3H2,1H3,(H,7,8)
InChIKeyXUXYJMRMYZACCD-UHFFFAOYSA-N
MW474.38 g/mol
LogP5.45
Rot. Bonds2

About 1-iodo-2,3,4-trimethylbenzene;bis(3-methylcyclobutane-1-carboxylic acid)

1-iodo-2,3,4-trimethylbenzene;bis(3-methylcyclobutane-1-carboxylic acid) (PubChem CID 175967133) has the molecular formula C21H31IO4 and a molecular weight of 474.38 g/mol. Its IUPAC name is 1-iodo-2,3,4-trimethylbenzene;bis(3-methylcyclobutane-1-carboxylic acid).

Molecular Properties

Compound Name1-iodo-2,3,4-trimethylbenzene;bis(3-methylcyclobutane-1-carboxylic acid)
PubChem CID175967133
Molecular FormulaC21H31IO4
Molecular Weight474.38 g/mol
Exact Mass474.13
IUPAC Name1-iodo-2,3,4-trimethylbenzene;bis(3-methylcyclobutane-1-carboxylic acid)
SMILESCC1CC(C(=O)O)C1.CC1CC(C(=O)O)C1.Cc1ccc(I)c(C)c1C
InChIInChI=1S/C9H11I.2C6H10O2/c1-6-4-5-9(10)8(3)7(6)2;2*1-4-2-5(3-4)6(7)8/h4-5H,1-3H3;2*4-5H,2-3H2,1H3,(H,7,8)
InChIKeyXUXYJMRMYZACCD-UHFFFAOYSA-N
XLogP5.45
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.38
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-2,3,4-trimethylbenzene;bis(3-methylcyclobutane-1-carboxylic acid)?
The IUPAC name of 1-iodo-2,3,4-trimethylbenzene;bis(3-methylcyclobutane-1-carboxylic acid) (CID 175967133) is 1-iodo-2,3,4-trimethylbenzene;bis(3-methylcyclobutane-1-carboxylic acid).
What is the SMILES notation for 1-iodo-2,3,4-trimethylbenzene;bis(3-methylcyclobutane-1-carboxylic acid)?
The canonical SMILES for 1-iodo-2,3,4-trimethylbenzene;bis(3-methylcyclobutane-1-carboxylic acid) is CC1CC(C(=O)O)C1.CC1CC(C(=O)O)C1.Cc1ccc(I)c(C)c1C.
What is the InChIKey of 1-iodo-2,3,4-trimethylbenzene;bis(3-methylcyclobutane-1-carboxylic acid)?
The InChIKey is XUXYJMRMYZACCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11I.2C6H10O2/c1-6-4-5-9(10)8(3)7(6)2;2*1-4-2-5(3-4)6(7)8/h4-5H,1-3H3;2*4-5H,2-3H2,1H3,(H,7,8).
What are the key properties of 1-iodo-2,3,4-trimethylbenzene;bis(3-methylcyclobutane-1-carboxylic acid)?
1-iodo-2,3,4-trimethylbenzene;bis(3-methylcyclobutane-1-carboxylic acid) has a molecular weight of 474.38 g/mol, XLogP of 5.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2,3,4-trimethylbenzene;bis(3-methylcyclobutane-1-carboxylic acid) is sourced from PubChem (CID 175967133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).