2-cyclohexylethyl 2-iodopentanoate

C13H23IO2 — CID 155659907

IUPAC2-cyclohexylethyl 2-iodopentanoate
SMILESCCCC(I)C(=O)OCCC1CCCCC1
InChIInChI=1S/C13H23IO2/c1-2-6-12(14)13(15)16-10-9-11-7-4-3-5-8-11/h11-12H,2-10H2,1H3
InChIKeyGQRUXICINWAOMU-UHFFFAOYSA-N
MW338.23 g/mol
LogP4.10
Rot. Bonds6

About 2-cyclohexylethyl 2-iodopentanoate

2-cyclohexylethyl 2-iodopentanoate (PubChem CID 155659907) has the molecular formula C13H23IO2 and a molecular weight of 338.23 g/mol. Its IUPAC name is 2-cyclohexylethyl 2-iodopentanoate.

Molecular Properties

Compound Name2-cyclohexylethyl 2-iodopentanoate
PubChem CID155659907
Molecular FormulaC13H23IO2
Molecular Weight338.23 g/mol
Exact Mass338.07
IUPAC Name2-cyclohexylethyl 2-iodopentanoate
SMILESCCCC(I)C(=O)OCCC1CCCCC1
InChIInChI=1S/C13H23IO2/c1-2-6-12(14)13(15)16-10-9-11-7-4-3-5-8-11/h11-12H,2-10H2,1H3
InChIKeyGQRUXICINWAOMU-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 54.10
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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Related Compounds

2-cyclohexylethyl 2-iodopropanoate
CID 155660085
cyclohexylmethyl 2-iodobutanoate
CID 137452878
2-cyclopentylethyl butanoate
CID 142409115
ethyl (2S)-4-cyclohexyl-2-methylbutanoate
CID 59355198
2-cyclopentylethyl methyl carbonate
CID 66771150
6-O-(2-cyclohexylethyl) 1-O-propyl hexanedioate
CID 91725827
4-(2-cyclohexylethoxy)-3-(hydroxymethyl)-4-oxobutanoic acid
CID 174783530
2-cyclohexylethyl carbonochloridate
CID 19994353
cyclohexylmethyl (2R)-2-aminopentanoate
CID 107565760
5-cycloheptyl-2-ethoxycarbonylpentanoic acid
CID 54419492
2-cyclohexylethyl 2-hydroxyacetate
CID 67340221
1-cyclohexylhexan-3-amine
CID 43370456

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylethyl 2-iodopentanoate?
The IUPAC name of 2-cyclohexylethyl 2-iodopentanoate (CID 155659907) is 2-cyclohexylethyl 2-iodopentanoate.
What is the SMILES notation for 2-cyclohexylethyl 2-iodopentanoate?
The canonical SMILES for 2-cyclohexylethyl 2-iodopentanoate is CCCC(I)C(=O)OCCC1CCCCC1.
What is the InChIKey of 2-cyclohexylethyl 2-iodopentanoate?
The InChIKey is GQRUXICINWAOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23IO2/c1-2-6-12(14)13(15)16-10-9-11-7-4-3-5-8-11/h11-12H,2-10H2,1H3.
What are the key properties of 2-cyclohexylethyl 2-iodopentanoate?
2-cyclohexylethyl 2-iodopentanoate has a molecular weight of 338.23 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylethyl 2-iodopentanoate is sourced from PubChem (CID 155659907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).