3-iodobutan-2-yl 2,2,3,4-tetramethylpentanoate

C13H25IO2 — CID 134605786

IUPAC3-iodobutan-2-yl 2,2,3,4-tetramethylpentanoate
SMILESCC(C)C(C)C(C)(C)C(=O)OC(C)C(C)I
InChIInChI=1S/C13H25IO2/c1-8(2)9(3)13(6,7)12(15)16-11(5)10(4)14/h8-11H,1-7H3
InChIKeyUQAIGJKDXCLZCV-UHFFFAOYSA-N
MW340.25 g/mol
LogP4.06
Rot. Bonds5

About 3-iodobutan-2-yl 2,2,3,4-tetramethylpentanoate

3-iodobutan-2-yl 2,2,3,4-tetramethylpentanoate (PubChem CID 134605786) has the molecular formula C13H25IO2 and a molecular weight of 340.25 g/mol. Its IUPAC name is 3-iodobutan-2-yl 2,2,3,4-tetramethylpentanoate.

Molecular Properties

Compound Name3-iodobutan-2-yl 2,2,3,4-tetramethylpentanoate
PubChem CID134605786
Molecular FormulaC13H25IO2
Molecular Weight340.25 g/mol
Exact Mass340.09
IUPAC Name3-iodobutan-2-yl 2,2,3,4-tetramethylpentanoate
SMILESCC(C)C(C)C(C)(C)C(=O)OC(C)C(C)I
InChIInChI=1S/C13H25IO2/c1-8(2)9(3)13(6,7)12(15)16-11(5)10(4)14/h8-11H,1-7H3
InChIKeyUQAIGJKDXCLZCV-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 54.06
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

3-methylbutan-2-yl 2-acetyloxy-2-methylpropanoate
CID 153381905
3,3,4,5-tetramethylhexan-2-one
CID 90963653
3-methylbutan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 59594152
[(2S)-3-methylbutan-2-yl] 2-methyl-2-phenylpropanoate
CID 118311634
1,1-difluoro-2-(3-methylbutan-2-yloxy)-2-oxoethanesulfonic acid
CID 129070703
methyl 3-(hydroxyamino)-2,2,4,4-tetramethylpentanoate
CID 16658549
dimethyl 2-(3,4-dimethylpentan-2-yl)-2,3,4,4-tetramethylpentanedioate;methane
CID 161413673
3-methylbutan-2-yl 2,3,3-trimethylbutan-2-yl carbonate
CID 134605657
methyl (3R)-3-amino-2,2,4-trimethylpentanoate;hydrochloride
CID 146049302
5-O-tert-butyl 1-O-(2,4-dimethylpentan-3-yl) (3S)-2,2-dimethyl-3-propan-2-ylpentanedioate
CID 102149121
2,4-dimethylpentan-3-yl 2-hydroxy-2-methylpropanoate
CID 166505180
3-methylbutan-2-yl carbonochloridate
CID 12601448

Frequently Asked Questions

What is the IUPAC name of 3-iodobutan-2-yl 2,2,3,4-tetramethylpentanoate?
The IUPAC name of 3-iodobutan-2-yl 2,2,3,4-tetramethylpentanoate (CID 134605786) is 3-iodobutan-2-yl 2,2,3,4-tetramethylpentanoate.
What is the SMILES notation for 3-iodobutan-2-yl 2,2,3,4-tetramethylpentanoate?
The canonical SMILES for 3-iodobutan-2-yl 2,2,3,4-tetramethylpentanoate is CC(C)C(C)C(C)(C)C(=O)OC(C)C(C)I.
What is the InChIKey of 3-iodobutan-2-yl 2,2,3,4-tetramethylpentanoate?
The InChIKey is UQAIGJKDXCLZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25IO2/c1-8(2)9(3)13(6,7)12(15)16-11(5)10(4)14/h8-11H,1-7H3.
What are the key properties of 3-iodobutan-2-yl 2,2,3,4-tetramethylpentanoate?
3-iodobutan-2-yl 2,2,3,4-tetramethylpentanoate has a molecular weight of 340.25 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodobutan-2-yl 2,2,3,4-tetramethylpentanoate is sourced from PubChem (CID 134605786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).