cyclohexylmethyl 2-iodobutanoate

C11H19IO2 — CID 137452878

IUPACcyclohexylmethyl 2-iodobutanoate
SMILESCCC(I)C(=O)OCC1CCCCC1
InChIInChI=1S/C11H19IO2/c1-2-10(12)11(13)14-8-9-6-4-3-5-7-9/h9-10H,2-8H2,1H3
InChIKeyKBJXCQSMSUIQTG-UHFFFAOYSA-N
MW310.18 g/mol
LogP3.32
Rot. Bonds4

About cyclohexylmethyl 2-iodobutanoate

cyclohexylmethyl 2-iodobutanoate (PubChem CID 137452878) has the molecular formula C11H19IO2 and a molecular weight of 310.18 g/mol. Its IUPAC name is cyclohexylmethyl 2-iodobutanoate.

Molecular Properties

Compound Namecyclohexylmethyl 2-iodobutanoate
PubChem CID137452878
Molecular FormulaC11H19IO2
Molecular Weight310.18 g/mol
Exact Mass310.04
IUPAC Namecyclohexylmethyl 2-iodobutanoate
SMILESCCC(I)C(=O)OCC1CCCCC1
InChIInChI=1S/C11H19IO2/c1-2-10(12)11(13)14-8-9-6-4-3-5-7-9/h9-10H,2-8H2,1H3
InChIKeyKBJXCQSMSUIQTG-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 53.32
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

cyclopentylmethyl 2-aminobutanoate
CID 66322645
cyclohexylmethyl 2-(aminomethyl)butanoate
CID 65218100
1-O-(cyclopentylmethyl) 3-O-ethyl 2-ethylpropanedioate
CID 174749024
bis(cyclopentylmethyl) 2-methylpropanedioate
CID 174545990
cyclopentylmethyl 2-methylpropanoate
CID 21063892
cyclohexylmethyl (2R)-2-aminopentanoate
CID 107565760
cyclohexylmethyl 2-amino-3-methylbutanoate
CID 62383261
cyclopentylmethyl (2S)-2-aminopentanoate
CID 107565785
2-cyclohexylethyl 2-iodopentanoate
CID 155659907
cyclohexylmethyl 2-amino-2-cyclohexylacetate
CID 62383818
1,3-bis(cyclohexylmethoxy)-1,3-dioxopropane-2-sulfonic acid
CID 139504178
cyclopentylmethyl 2-amino-3,3-dimethylbutanoate
CID 66321580

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 2-iodobutanoate?
The IUPAC name of cyclohexylmethyl 2-iodobutanoate (CID 137452878) is cyclohexylmethyl 2-iodobutanoate.
What is the SMILES notation for cyclohexylmethyl 2-iodobutanoate?
The canonical SMILES for cyclohexylmethyl 2-iodobutanoate is CCC(I)C(=O)OCC1CCCCC1.
What is the InChIKey of cyclohexylmethyl 2-iodobutanoate?
The InChIKey is KBJXCQSMSUIQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19IO2/c1-2-10(12)11(13)14-8-9-6-4-3-5-7-9/h9-10H,2-8H2,1H3.
What are the key properties of cyclohexylmethyl 2-iodobutanoate?
cyclohexylmethyl 2-iodobutanoate has a molecular weight of 310.18 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 2-iodobutanoate is sourced from PubChem (CID 137452878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).