tert-butyl 2-(2-iodopropan-2-yl)pentanoate

C12H23IO2 — CID 88905157

IUPACtert-butyl 2-(2-iodopropan-2-yl)pentanoate
SMILESCCCC(C(=O)OC(C)(C)C)C(C)(C)I
InChIInChI=1S/C12H23IO2/c1-7-8-9(12(5,6)13)10(14)15-11(2,3)4/h9H,7-8H2,1-6H3
InChIKeyZHLMWSJAOKCSSU-UHFFFAOYSA-N
MW326.22 g/mol
LogP3.96
Rot. Bonds4

About tert-butyl 2-(2-iodopropan-2-yl)pentanoate

tert-butyl 2-(2-iodopropan-2-yl)pentanoate (PubChem CID 88905157) has the molecular formula C12H23IO2 and a molecular weight of 326.22 g/mol. Its IUPAC name is tert-butyl 2-(2-iodopropan-2-yl)pentanoate.

Molecular Properties

Compound Nametert-butyl 2-(2-iodopropan-2-yl)pentanoate
PubChem CID88905157
Molecular FormulaC12H23IO2
Molecular Weight326.22 g/mol
Exact Mass326.07
IUPAC Nametert-butyl 2-(2-iodopropan-2-yl)pentanoate
SMILESCCCC(C(=O)OC(C)(C)C)C(C)(C)I
InChIInChI=1S/C12H23IO2/c1-7-8-9(12(5,6)13)10(14)15-11(2,3)4/h9H,7-8H2,1-6H3
InChIKeyZHLMWSJAOKCSSU-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 53.96
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

tert-butyl (2R)-2-hydroxypentanoate
CID 90988150
tert-butyl (2S)-2-(methylamino)pentanoate
CID 143115703
tert-butyl 2-propyldecanoate
CID 141018568
tert-butyl (2R)-2-formyloxypentanoate
CID 91501739
ditert-butyl 2-methyl-5-propylhexanedioate
CID 175603524
tert-butyl 2-butyloctanoate
CID 141041345
tert-butyl (2S)-2-aminohexanoate;hydrochloride
CID 86590451
tert-butyl 2-(ethoxymethyl)-3,3-dimethylbutanoate
CID 139783309
tert-butyl (2S)-2-aminoheptanoate
CID 88862421
tert-butyl 2-(2-methylpropylamino)pentanoate
CID 75458085
tert-butyl N-(1-aminopentan-2-yloxy)carbamate
CID 105472725
tert-butyl 2-(aminomethyl)-5-methyloctanoate
CID 154249144

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-iodopropan-2-yl)pentanoate?
The IUPAC name of tert-butyl 2-(2-iodopropan-2-yl)pentanoate (CID 88905157) is tert-butyl 2-(2-iodopropan-2-yl)pentanoate.
What is the SMILES notation for tert-butyl 2-(2-iodopropan-2-yl)pentanoate?
The canonical SMILES for tert-butyl 2-(2-iodopropan-2-yl)pentanoate is CCCC(C(=O)OC(C)(C)C)C(C)(C)I.
What is the InChIKey of tert-butyl 2-(2-iodopropan-2-yl)pentanoate?
The InChIKey is ZHLMWSJAOKCSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23IO2/c1-7-8-9(12(5,6)13)10(14)15-11(2,3)4/h9H,7-8H2,1-6H3.
What are the key properties of tert-butyl 2-(2-iodopropan-2-yl)pentanoate?
tert-butyl 2-(2-iodopropan-2-yl)pentanoate has a molecular weight of 326.22 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-iodopropan-2-yl)pentanoate is sourced from PubChem (CID 88905157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).