3-ethyl-1-[(4-iodophenyl)methyl]cyclopentane-1-carboxylic acid

C15H19IO2 — CID 65491186

IUPAC3-ethyl-1-[(4-iodophenyl)methyl]cyclopentane-1-carboxylic acid
SMILESCCC1CCC(Cc2ccc(I)cc2)(C(=O)O)C1
InChIInChI=1S/C15H19IO2/c1-2-11-7-8-15(9-11,14(17)18)10-12-3-5-13(16)6-4-12/h3-6,11H,2,7-10H2,1H3,(H,17,18)
InChIKeyTVWNKHCLSDWRIN-UHFFFAOYSA-N
MW358.22 g/mol
LogP4.11
Rot. Bonds4

About 3-ethyl-1-[(4-iodophenyl)methyl]cyclopentane-1-carboxylic acid

3-ethyl-1-[(4-iodophenyl)methyl]cyclopentane-1-carboxylic acid (PubChem CID 65491186) has the molecular formula C15H19IO2 and a molecular weight of 358.22 g/mol. Its IUPAC name is 3-ethyl-1-[(4-iodophenyl)methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[(4-iodophenyl)methyl]cyclopentane-1-carboxylic acid
PubChem CID65491186
Molecular FormulaC15H19IO2
Molecular Weight358.22 g/mol
Exact Mass358.04
IUPAC Name3-ethyl-1-[(4-iodophenyl)methyl]cyclopentane-1-carboxylic acid
SMILESCCC1CCC(Cc2ccc(I)cc2)(C(=O)O)C1
InChIInChI=1S/C15H19IO2/c1-2-11-7-8-15(9-11,14(17)18)10-12-3-5-13(16)6-4-12/h3-6,11H,2,7-10H2,1H3,(H,17,18)
InChIKeyTVWNKHCLSDWRIN-UHFFFAOYSA-N
XLogP4.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(4-iodophenyl)methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 3-ethyl-1-[(4-iodophenyl)methyl]cyclopentane-1-carboxylic acid (CID 65491186) is 3-ethyl-1-[(4-iodophenyl)methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[(4-iodophenyl)methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[(4-iodophenyl)methyl]cyclopentane-1-carboxylic acid is CCC1CCC(Cc2ccc(I)cc2)(C(=O)O)C1.
What is the InChIKey of 3-ethyl-1-[(4-iodophenyl)methyl]cyclopentane-1-carboxylic acid?
The InChIKey is TVWNKHCLSDWRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IO2/c1-2-11-7-8-15(9-11,14(17)18)10-12-3-5-13(16)6-4-12/h3-6,11H,2,7-10H2,1H3,(H,17,18).
What are the key properties of 3-ethyl-1-[(4-iodophenyl)methyl]cyclopentane-1-carboxylic acid?
3-ethyl-1-[(4-iodophenyl)methyl]cyclopentane-1-carboxylic acid has a molecular weight of 358.22 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(4-iodophenyl)methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 65491186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).