(2-hydroxy-4-propylcyclohexyl) 2-iodoacetate

C11H19IO3 — CID 163761743

IUPAC(2-hydroxy-4-propylcyclohexyl) 2-iodoacetate
SMILESCCCC1CCC(OC(=O)CI)C(O)C1
InChIInChI=1S/C11H19IO3/c1-2-3-8-4-5-10(9(13)6-8)15-11(14)7-12/h8-10,13H,2-7H2,1H3
InChIKeyLYTICWMKWPCLLU-UHFFFAOYSA-N
MW326.17 g/mol
LogP2.29
Rot. Bonds4

About (2-hydroxy-4-propylcyclohexyl) 2-iodoacetate

(2-hydroxy-4-propylcyclohexyl) 2-iodoacetate (PubChem CID 163761743) has the molecular formula C11H19IO3 and a molecular weight of 326.17 g/mol. Its IUPAC name is (2-hydroxy-4-propylcyclohexyl) 2-iodoacetate.

Molecular Properties

Compound Name(2-hydroxy-4-propylcyclohexyl) 2-iodoacetate
PubChem CID163761743
Molecular FormulaC11H19IO3
Molecular Weight326.17 g/mol
Exact Mass326.04
IUPAC Name(2-hydroxy-4-propylcyclohexyl) 2-iodoacetate
SMILESCCCC1CCC(OC(=O)CI)C(O)C1
InChIInChI=1S/C11H19IO3/c1-2-3-8-4-5-10(9(13)6-8)15-11(14)7-12/h8-10,13H,2-7H2,1H3
InChIKeyLYTICWMKWPCLLU-UHFFFAOYSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-4-propylcyclohexyl) 2-iodoacetate?
The IUPAC name of (2-hydroxy-4-propylcyclohexyl) 2-iodoacetate (CID 163761743) is (2-hydroxy-4-propylcyclohexyl) 2-iodoacetate.
What is the SMILES notation for (2-hydroxy-4-propylcyclohexyl) 2-iodoacetate?
The canonical SMILES for (2-hydroxy-4-propylcyclohexyl) 2-iodoacetate is CCCC1CCC(OC(=O)CI)C(O)C1.
What is the InChIKey of (2-hydroxy-4-propylcyclohexyl) 2-iodoacetate?
The InChIKey is LYTICWMKWPCLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19IO3/c1-2-3-8-4-5-10(9(13)6-8)15-11(14)7-12/h8-10,13H,2-7H2,1H3.
What are the key properties of (2-hydroxy-4-propylcyclohexyl) 2-iodoacetate?
(2-hydroxy-4-propylcyclohexyl) 2-iodoacetate has a molecular weight of 326.17 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-4-propylcyclohexyl) 2-iodoacetate is sourced from PubChem (CID 163761743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).