methyl 4-(1-iodoethyl)-3-methylbenzoate

C11H13IO2 — CID 167035642

IUPACmethyl 4-(1-iodoethyl)-3-methylbenzoate
SMILESCOC(=O)c1ccc(C(C)I)c(C)c1
InChIInChI=1S/C11H13IO2/c1-7-6-9(11(13)14-3)4-5-10(7)8(2)12/h4-6,8H,1-3H3
InChIKeyPCYJOJCSPLZYRO-UHFFFAOYSA-N
MW304.13 g/mol
LogP3.28
Rot. Bonds2

About methyl 4-(1-iodoethyl)-3-methylbenzoate

methyl 4-(1-iodoethyl)-3-methylbenzoate (PubChem CID 167035642) has the molecular formula C11H13IO2 and a molecular weight of 304.13 g/mol. Its IUPAC name is methyl 4-(1-iodoethyl)-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-(1-iodoethyl)-3-methylbenzoate
PubChem CID167035642
Molecular FormulaC11H13IO2
Molecular Weight304.13 g/mol
Exact Mass304.00
IUPAC Namemethyl 4-(1-iodoethyl)-3-methylbenzoate
SMILESCOC(=O)c1ccc(C(C)I)c(C)c1
InChIInChI=1S/C11H13IO2/c1-7-6-9(11(13)14-3)4-5-10(7)8(2)12/h4-6,8H,1-3H3
InChIKeyPCYJOJCSPLZYRO-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-butan-2-yl-3-methylbenzoate
CID 164538422
methyl 4-[(1R)-1-hydroxybutyl]-3-methylbenzoate
CID 129406914
methyl 3-methyl-4-propan-2-yloxybenzoate
CID 58439062
methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methylbenzoate
CID 171866670
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methyl 3-methyl-4-(2-oxo-1-triethylsilylpropyl)benzoate
CID 174648144
methyl 4-iodo-3-propan-2-ylbenzoate
CID 134691911
methyl 3-methyl-4-(2-propan-2-ylphenyl)benzoate
CID 24766142
methyl 4-methyl-3-propan-2-yloxybenzoate
CID 23157412
methyl 4-methyl-3-(2-methylpropanoyl)benzoate
CID 83388725
methyl 4-(2,2-dichloroacetyl)-3-methylbenzoate
CID 146011211
methyl 4-[(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoate
CID 66174126

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-iodoethyl)-3-methylbenzoate?
The IUPAC name of methyl 4-(1-iodoethyl)-3-methylbenzoate (CID 167035642) is methyl 4-(1-iodoethyl)-3-methylbenzoate.
What is the SMILES notation for methyl 4-(1-iodoethyl)-3-methylbenzoate?
The canonical SMILES for methyl 4-(1-iodoethyl)-3-methylbenzoate is COC(=O)c1ccc(C(C)I)c(C)c1.
What is the InChIKey of methyl 4-(1-iodoethyl)-3-methylbenzoate?
The InChIKey is PCYJOJCSPLZYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IO2/c1-7-6-9(11(13)14-3)4-5-10(7)8(2)12/h4-6,8H,1-3H3.
What are the key properties of methyl 4-(1-iodoethyl)-3-methylbenzoate?
methyl 4-(1-iodoethyl)-3-methylbenzoate has a molecular weight of 304.13 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-iodoethyl)-3-methylbenzoate is sourced from PubChem (CID 167035642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).