2-cyclohexylbutan-2-yl 2-iodobutanoate

C14H25IO2 — CID 134565455

IUPAC2-cyclohexylbutan-2-yl 2-iodobutanoate
SMILESCCC(I)C(=O)OC(C)(CC)C1CCCCC1
InChIInChI=1S/C14H25IO2/c1-4-12(15)13(16)17-14(3,5-2)11-9-7-6-8-10-11/h11-12H,4-10H2,1-3H3
InChIKeyIUUWZUCDOIAQJZ-UHFFFAOYSA-N
MW352.26 g/mol
LogP4.49
Rot. Bonds5

About 2-cyclohexylbutan-2-yl 2-iodobutanoate

2-cyclohexylbutan-2-yl 2-iodobutanoate (PubChem CID 134565455) has the molecular formula C14H25IO2 and a molecular weight of 352.26 g/mol. Its IUPAC name is 2-cyclohexylbutan-2-yl 2-iodobutanoate.

Molecular Properties

Compound Name2-cyclohexylbutan-2-yl 2-iodobutanoate
PubChem CID134565455
Molecular FormulaC14H25IO2
Molecular Weight352.26 g/mol
Exact Mass352.09
IUPAC Name2-cyclohexylbutan-2-yl 2-iodobutanoate
SMILESCCC(I)C(=O)OC(C)(CC)C1CCCCC1
InChIInChI=1S/C14H25IO2/c1-4-12(15)13(16)17-14(3,5-2)11-9-7-6-8-10-11/h11-12H,4-10H2,1-3H3
InChIKeyIUUWZUCDOIAQJZ-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 54.49
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-cyclopentylbutan-2-yl 2-methylpropanoate
CID 59782925
2-cyclooctylbutan-2-yl acetate
CID 177097469
2-piperidin-1-ium-4-ylbutan-2-yl 2,2-dibromoacetate
CID 162508929
2-cyclohexylbutan-2-yl methylsulfanylformate
CID 91161671
2-cyclohexylbutan-2-yl 2-acetyloxyacetate
CID 123313705
2-cycloheptylbutan-2-yl prop-2-enoate
CID 170992142
cyclohexylmethyl 2-iodobutanoate
CID 137452878
[2-(2-cyclopentylbutan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;ethane
CID 91000884
[4-(3-hydroxypentan-3-yl)cyclohexyl] 2-iodobutanoate
CID 129121918
[2-(2-cyclohexylbutan-2-yloxy)-2-hydroxyethyl] 2,5-dimethyl-2-propan-2-ylhexanoate
CID 163668220
[1-(2-methylbutan-2-yl)cyclohexyl] 2-iodobutanoate
CID 126664053
bis(4-cyclohexyl-4-ethyl-3-methylhexan-3-yl) propanedioate
CID 57199798

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylbutan-2-yl 2-iodobutanoate?
The IUPAC name of 2-cyclohexylbutan-2-yl 2-iodobutanoate (CID 134565455) is 2-cyclohexylbutan-2-yl 2-iodobutanoate.
What is the SMILES notation for 2-cyclohexylbutan-2-yl 2-iodobutanoate?
The canonical SMILES for 2-cyclohexylbutan-2-yl 2-iodobutanoate is CCC(I)C(=O)OC(C)(CC)C1CCCCC1.
What is the InChIKey of 2-cyclohexylbutan-2-yl 2-iodobutanoate?
The InChIKey is IUUWZUCDOIAQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25IO2/c1-4-12(15)13(16)17-14(3,5-2)11-9-7-6-8-10-11/h11-12H,4-10H2,1-3H3.
What are the key properties of 2-cyclohexylbutan-2-yl 2-iodobutanoate?
2-cyclohexylbutan-2-yl 2-iodobutanoate has a molecular weight of 352.26 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylbutan-2-yl 2-iodobutanoate is sourced from PubChem (CID 134565455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).