1-iodo-4-(methoxymethyl)-3,5-dimethyl-2-propan-2-ylbenzene

C13H19IO — CID 137433400

IUPAC1-iodo-4-(methoxymethyl)-3,5-dimethyl-2-propan-2-ylbenzene
SMILESCOCc1c(C)cc(I)c(C(C)C)c1C
InChIInChI=1S/C13H19IO/c1-8(2)13-10(4)11(7-15-5)9(3)6-12(13)14/h6,8H,7H2,1-5H3
InChIKeyRUJCFYILXLRPQV-UHFFFAOYSA-N
MW318.20 g/mol
LogP4.18
Rot. Bonds3

About 1-iodo-4-(methoxymethyl)-3,5-dimethyl-2-propan-2-ylbenzene

1-iodo-4-(methoxymethyl)-3,5-dimethyl-2-propan-2-ylbenzene (PubChem CID 137433400) has the molecular formula C13H19IO and a molecular weight of 318.20 g/mol. Its IUPAC name is 1-iodo-4-(methoxymethyl)-3,5-dimethyl-2-propan-2-ylbenzene.

Molecular Properties

Compound Name1-iodo-4-(methoxymethyl)-3,5-dimethyl-2-propan-2-ylbenzene
PubChem CID137433400
Molecular FormulaC13H19IO
Molecular Weight318.20 g/mol
Exact Mass318.05
IUPAC Name1-iodo-4-(methoxymethyl)-3,5-dimethyl-2-propan-2-ylbenzene
SMILESCOCc1c(C)cc(I)c(C(C)C)c1C
InChIInChI=1S/C13H19IO/c1-8(2)13-10(4)11(7-15-5)9(3)6-12(13)14/h6,8H,7H2,1-5H3
InChIKeyRUJCFYILXLRPQV-UHFFFAOYSA-N
XLogP4.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-iodo-4-(methoxymethyl)-3,5-dimethyl-2-propan-2-ylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-iodo-4-(methoxymethyl)-3,5-dimethyl-2-propan-2-ylbenzene?
The IUPAC name of 1-iodo-4-(methoxymethyl)-3,5-dimethyl-2-propan-2-ylbenzene (CID 137433400) is 1-iodo-4-(methoxymethyl)-3,5-dimethyl-2-propan-2-ylbenzene.
What is the SMILES notation for 1-iodo-4-(methoxymethyl)-3,5-dimethyl-2-propan-2-ylbenzene?
The canonical SMILES for 1-iodo-4-(methoxymethyl)-3,5-dimethyl-2-propan-2-ylbenzene is COCc1c(C)cc(I)c(C(C)C)c1C.
What is the InChIKey of 1-iodo-4-(methoxymethyl)-3,5-dimethyl-2-propan-2-ylbenzene?
The InChIKey is RUJCFYILXLRPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IO/c1-8(2)13-10(4)11(7-15-5)9(3)6-12(13)14/h6,8H,7H2,1-5H3.
What are the key properties of 1-iodo-4-(methoxymethyl)-3,5-dimethyl-2-propan-2-ylbenzene?
1-iodo-4-(methoxymethyl)-3,5-dimethyl-2-propan-2-ylbenzene has a molecular weight of 318.20 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-(methoxymethyl)-3,5-dimethyl-2-propan-2-ylbenzene is sourced from PubChem (CID 137433400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).