(1-ethylcyclohexyl) 2-iodobutanoate

C12H21IO2 — CID 130346146

IUPAC(1-ethylcyclohexyl) 2-iodobutanoate
SMILESCCC(I)C(=O)OC1(CC)CCCCC1
InChIInChI=1S/C12H21IO2/c1-3-10(13)11(14)15-12(4-2)8-6-5-7-9-12/h10H,3-9H2,1-2H3
InChIKeyYPWXIYLSQPEPOS-UHFFFAOYSA-N
MW324.20 g/mol
LogP3.86
Rot. Bonds4

About (1-ethylcyclohexyl) 2-iodobutanoate

(1-ethylcyclohexyl) 2-iodobutanoate (PubChem CID 130346146) has the molecular formula C12H21IO2 and a molecular weight of 324.20 g/mol. Its IUPAC name is (1-ethylcyclohexyl) 2-iodobutanoate.

Molecular Properties

Compound Name(1-ethylcyclohexyl) 2-iodobutanoate
PubChem CID130346146
Molecular FormulaC12H21IO2
Molecular Weight324.20 g/mol
Exact Mass324.06
IUPAC Name(1-ethylcyclohexyl) 2-iodobutanoate
SMILESCCC(I)C(=O)OC1(CC)CCCCC1
InChIInChI=1S/C12H21IO2/c1-3-10(13)11(14)15-12(4-2)8-6-5-7-9-12/h10H,3-9H2,1-2H3
InChIKeyYPWXIYLSQPEPOS-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclohexyl) 2-iodobutanoate?
The IUPAC name of (1-ethylcyclohexyl) 2-iodobutanoate (CID 130346146) is (1-ethylcyclohexyl) 2-iodobutanoate.
What is the SMILES notation for (1-ethylcyclohexyl) 2-iodobutanoate?
The canonical SMILES for (1-ethylcyclohexyl) 2-iodobutanoate is CCC(I)C(=O)OC1(CC)CCCCC1.
What is the InChIKey of (1-ethylcyclohexyl) 2-iodobutanoate?
The InChIKey is YPWXIYLSQPEPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21IO2/c1-3-10(13)11(14)15-12(4-2)8-6-5-7-9-12/h10H,3-9H2,1-2H3.
What are the key properties of (1-ethylcyclohexyl) 2-iodobutanoate?
(1-ethylcyclohexyl) 2-iodobutanoate has a molecular weight of 324.20 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclohexyl) 2-iodobutanoate is sourced from PubChem (CID 130346146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).