ethyl 2-iodo-3-methylbenzoate;ethyl 3-methyl-2-(2-methylprop-1-enyl)benzoate;2-iodo-3-methylbenzoic acid;3-methyl-2-(2-methylprop-1-enyl)benzoic acid;3-methyl-2-(2-methylpropyl)benzoic acid

C56H66I2O10 — CID 160847669

IUPACethyl 2-iodo-3-methylbenzoate;ethyl 3-methyl-2-(2-methylprop-1-enyl)benzoate;2-iodo-3-methylbenzoic acid;3-methyl-2-(2-methylprop-1-enyl)benzoic acid;3-methyl-2-(2-methylpropyl)benzoic acid
SMILESCC(C)=Cc1c(C)cccc1C(=O)O.CCOC(=O)c1cccc(C)c1C=C(C)C.CCOC(=O)c1cccc(C)c1I.Cc1cccc(C(=O)O)c1CC(C)C.Cc1cccc(C(=O)O)c1I
InChIInChI=1S/C14H18O2.C12H16O2.C12H14O2.C10H11IO2.C8H7IO2/c1-5-16-14(15)12-8-6-7-11(4)13(12)9-10(2)3;2*1-8(2)7-11-9(3)5-4-6-10(11)12(13)14;1-3-13-10(12)8-6-4-5-7(2)9(8)11;1-5-3-2-4-6(7(5)9)8(10)11/h6-9H,5H2,1-4H3;4-6,8H,7H2,1-3H3,(H,13,14);4-7H,1-3H3,(H,13,14);4-6H,3H2,1-2H3;2-4H,1H3,(H,10,11)
InChIKeySIVUXFWXNRBIPW-UHFFFAOYSA-N
MW1152.94 g/mol
LogP14.68
Rot. Bonds11

About ethyl 2-iodo-3-methylbenzoate;ethyl 3-methyl-2-(2-methylprop-1-enyl)benzoate;2-iodo-3-methylbenzoic acid;3-methyl-2-(2-methylprop-1-enyl)benzoic acid;3-methyl-2-(2-methylpropyl)benzoic acid

ethyl 2-iodo-3-methylbenzoate;ethyl 3-methyl-2-(2-methylprop-1-enyl)benzoate;2-iodo-3-methylbenzoic acid;3-methyl-2-(2-methylprop-1-enyl)benzoic acid;3-methyl-2-(2-methylpropyl)benzoic acid (PubChem CID 160847669) has the molecular formula C56H66I2O10 and a molecular weight of 1152.94 g/mol. Its IUPAC name is ethyl 2-iodo-3-methylbenzoate;ethyl 3-methyl-2-(2-methylprop-1-enyl)benzoate;2-iodo-3-methylbenzoic acid;3-methyl-2-(2-methylprop-1-enyl)benzoic acid;3-methyl-2-(2-methylpropyl)benzoic acid.

Molecular Properties

Compound Nameethyl 2-iodo-3-methylbenzoate;ethyl 3-methyl-2-(2-methylprop-1-enyl)benzoate;2-iodo-3-methylbenzoic acid;3-methyl-2-(2-methylprop-1-enyl)benzoic acid;3-methyl-2-(2-methylpropyl)benzoic acid
PubChem CID160847669
Molecular FormulaC56H66I2O10
Molecular Weight1152.94 g/mol
Exact Mass1152.27
IUPAC Nameethyl 2-iodo-3-methylbenzoate;ethyl 3-methyl-2-(2-methylprop-1-enyl)benzoate;2-iodo-3-methylbenzoic acid;3-methyl-2-(2-methylprop-1-enyl)benzoic acid;3-methyl-2-(2-methylpropyl)benzoic acid
SMILESCC(C)=Cc1c(C)cccc1C(=O)O.CCOC(=O)c1cccc(C)c1C=C(C)C.CCOC(=O)c1cccc(C)c1I.Cc1cccc(C(=O)O)c1CC(C)C.Cc1cccc(C(=O)O)c1I
InChIInChI=1S/C14H18O2.C12H16O2.C12H14O2.C10H11IO2.C8H7IO2/c1-5-16-14(15)12-8-6-7-11(4)13(12)9-10(2)3;2*1-8(2)7-11-9(3)5-4-6-10(11)12(13)14;1-3-13-10(12)8-6-4-5-7(2)9(8)11;1-5-3-2-4-6(7(5)9)8(10)11/h6-9H,5H2,1-4H3;4-6,8H,7H2,1-3H3,(H,13,14);4-7H,1-3H3,(H,13,14);4-6H,3H2,1-2H3;2-4H,1H3,(H,10,11)
InChIKeySIVUXFWXNRBIPW-UHFFFAOYSA-N
XLogP14.68
TPSA164.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001152.94
LogP ≤ 514.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-iodo-3-methylbenzoate;ethyl 3-methyl-2-(2-methylprop-1-enyl)benzoate;2-iodo-3-methylbenzoic acid;3-methyl-2-(2-methylprop-1-enyl)benzoic acid;3-methyl-2-(2-methylpropyl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-iodo-3-methylbenzoate;ethyl 3-methyl-2-(2-methylprop-1-enyl)benzoate;2-iodo-3-methylbenzoic acid;3-methyl-2-(2-methylprop-1-enyl)benzoic acid;3-methyl-2-(2-methylpropyl)benzoic acid?
The IUPAC name of ethyl 2-iodo-3-methylbenzoate;ethyl 3-methyl-2-(2-methylprop-1-enyl)benzoate;2-iodo-3-methylbenzoic acid;3-methyl-2-(2-methylprop-1-enyl)benzoic acid;3-methyl-2-(2-methylpropyl)benzoic acid (CID 160847669) is ethyl 2-iodo-3-methylbenzoate;ethyl 3-methyl-2-(2-methylprop-1-enyl)benzoate;2-iodo-3-methylbenzoic acid;3-methyl-2-(2-methylprop-1-enyl)benzoic acid;3-methyl-2-(2-methylpropyl)benzoic acid.
What is the SMILES notation for ethyl 2-iodo-3-methylbenzoate;ethyl 3-methyl-2-(2-methylprop-1-enyl)benzoate;2-iodo-3-methylbenzoic acid;3-methyl-2-(2-methylprop-1-enyl)benzoic acid;3-methyl-2-(2-methylpropyl)benzoic acid?
The canonical SMILES for ethyl 2-iodo-3-methylbenzoate;ethyl 3-methyl-2-(2-methylprop-1-enyl)benzoate;2-iodo-3-methylbenzoic acid;3-methyl-2-(2-methylprop-1-enyl)benzoic acid;3-methyl-2-(2-methylpropyl)benzoic acid is CC(C)=Cc1c(C)cccc1C(=O)O.CCOC(=O)c1cccc(C)c1C=C(C)C.CCOC(=O)c1cccc(C)c1I.Cc1cccc(C(=O)O)c1CC(C)C.Cc1cccc(C(=O)O)c1I.
What is the InChIKey of ethyl 2-iodo-3-methylbenzoate;ethyl 3-methyl-2-(2-methylprop-1-enyl)benzoate;2-iodo-3-methylbenzoic acid;3-methyl-2-(2-methylprop-1-enyl)benzoic acid;3-methyl-2-(2-methylpropyl)benzoic acid?
The InChIKey is SIVUXFWXNRBIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2.C12H16O2.C12H14O2.C10H11IO2.C8H7IO2/c1-5-16-14(15)12-8-6-7-11(4)13(12)9-10(2)3;2*1-8(2)7-11-9(3)5-4-6-10(11)12(13)14;1-3-13-10(12)8-6-4-5-7(2)9(8)11;1-5-3-2-4-6(7(5)9)8(10)11/h6-9H,5H2,1-4H3;4-6,8H,7H2,1-3H3,(H,13,14);4-7H,1-3H3,(H,13,14);4-6H,3H2,1-2H3;2-4H,1H3,(H,10,11).
What are the key properties of ethyl 2-iodo-3-methylbenzoate;ethyl 3-methyl-2-(2-methylprop-1-enyl)benzoate;2-iodo-3-methylbenzoic acid;3-methyl-2-(2-methylprop-1-enyl)benzoic acid;3-methyl-2-(2-methylpropyl)benzoic acid?
ethyl 2-iodo-3-methylbenzoate;ethyl 3-methyl-2-(2-methylprop-1-enyl)benzoate;2-iodo-3-methylbenzoic acid;3-methyl-2-(2-methylprop-1-enyl)benzoic acid;3-methyl-2-(2-methylpropyl)benzoic acid has a molecular weight of 1152.94 g/mol, XLogP of 14.68, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-iodo-3-methylbenzoate;ethyl 3-methyl-2-(2-methylprop-1-enyl)benzoate;2-iodo-3-methylbenzoic acid;3-methyl-2-(2-methylprop-1-enyl)benzoic acid;3-methyl-2-(2-methylpropyl)benzoic acid is sourced from PubChem (CID 160847669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).