methyl 5-iodo-2-methyl-4-prop-2-enoxybenzoate

C12H13IO3 — CID 102014904

IUPACmethyl 5-iodo-2-methyl-4-prop-2-enoxybenzoate
SMILESC=CCOc1cc(C)c(C(=O)OC)cc1I
InChIInChI=1S/C12H13IO3/c1-4-5-16-11-6-8(2)9(7-10(11)13)12(14)15-3/h4,6-7H,1,5H2,2-3H3
InChIKeyYZLFZEBBWUWSEG-UHFFFAOYSA-N
MW332.14 g/mol
LogP2.95
Rot. Bonds4

About methyl 5-iodo-2-methyl-4-prop-2-enoxybenzoate

methyl 5-iodo-2-methyl-4-prop-2-enoxybenzoate (PubChem CID 102014904) has the molecular formula C12H13IO3 and a molecular weight of 332.14 g/mol. Its IUPAC name is methyl 5-iodo-2-methyl-4-prop-2-enoxybenzoate.

Molecular Properties

Compound Namemethyl 5-iodo-2-methyl-4-prop-2-enoxybenzoate
PubChem CID102014904
Molecular FormulaC12H13IO3
Molecular Weight332.14 g/mol
Exact Mass331.99
IUPAC Namemethyl 5-iodo-2-methyl-4-prop-2-enoxybenzoate
SMILESC=CCOc1cc(C)c(C(=O)OC)cc1I
InChIInChI=1S/C12H13IO3/c1-4-5-16-11-6-8(2)9(7-10(11)13)12(14)15-3/h4,6-7H,1,5H2,2-3H3
InChIKeyYZLFZEBBWUWSEG-UHFFFAOYSA-N
XLogP2.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 4-prop-2-enoxybenzene-1,3-dicarboxylate
CID 71377210
methyl 2-ethoxy-5-iodo-4-methylbenzoate
CID 59224659
3-methoxycarbonyl-4-prop-2-enoxybenzoic acid
CID 71429807
4-methyl-6-prop-2-enoxybenzene-1,3-dicarboxylic acid
CID 174467591
methyl 3-acetyl-4-prop-2-enoxybenzoate
CID 97033850
methyl 4-fluoro-3-prop-2-enoxybenzoate
CID 67441936
methyl 3-hydroxy-4-methyl-5-prop-2-enoxybenzoate
CID 156828758
methyl 4-amino-5-chloro-2-prop-2-enoxybenzoate
CID 14883224
ethyl 5-ethoxy-4-iodo-2-methylbenzoate
CID 162352683
methyl 4-prop-2-enoxy-3-prop-2-enylbenzoate
CID 11241748
methyl 2-fluoro-5-iodo-4-(methoxymethoxy)benzoate
CID 141498075
3-iodo-4-methyl-N-(2-prop-2-enoxyphenyl)benzamide
CID 17097969

Frequently Asked Questions

What is the IUPAC name of methyl 5-iodo-2-methyl-4-prop-2-enoxybenzoate?
The IUPAC name of methyl 5-iodo-2-methyl-4-prop-2-enoxybenzoate (CID 102014904) is methyl 5-iodo-2-methyl-4-prop-2-enoxybenzoate.
What is the SMILES notation for methyl 5-iodo-2-methyl-4-prop-2-enoxybenzoate?
The canonical SMILES for methyl 5-iodo-2-methyl-4-prop-2-enoxybenzoate is C=CCOc1cc(C)c(C(=O)OC)cc1I.
What is the InChIKey of methyl 5-iodo-2-methyl-4-prop-2-enoxybenzoate?
The InChIKey is YZLFZEBBWUWSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IO3/c1-4-5-16-11-6-8(2)9(7-10(11)13)12(14)15-3/h4,6-7H,1,5H2,2-3H3.
What are the key properties of methyl 5-iodo-2-methyl-4-prop-2-enoxybenzoate?
methyl 5-iodo-2-methyl-4-prop-2-enoxybenzoate has a molecular weight of 332.14 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-iodo-2-methyl-4-prop-2-enoxybenzoate is sourced from PubChem (CID 102014904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).