(2-iodo-3-methylbutan-2-yl) hydrogen carbonate

C6H11IO3 — CID 54246079

IUPAC(2-iodo-3-methylbutan-2-yl) hydrogen carbonate
SMILESCC(C)C(C)(I)OC(=O)O
InChIInChI=1S/C6H11IO3/c1-4(2)6(3,7)10-5(8)9/h4H,1-3H3,(H,8,9)
InChIKeyQTJBEMLKVJCYLR-UHFFFAOYSA-N
MW258.06 g/mol
LogP2.49
Rot. Bonds2

About (2-iodo-3-methylbutan-2-yl) hydrogen carbonate

(2-iodo-3-methylbutan-2-yl) hydrogen carbonate (PubChem CID 54246079) has the molecular formula C6H11IO3 and a molecular weight of 258.06 g/mol. Its IUPAC name is (2-iodo-3-methylbutan-2-yl) hydrogen carbonate.

Molecular Properties

Compound Name(2-iodo-3-methylbutan-2-yl) hydrogen carbonate
PubChem CID54246079
Molecular FormulaC6H11IO3
Molecular Weight258.06 g/mol
Exact Mass257.98
IUPAC Name(2-iodo-3-methylbutan-2-yl) hydrogen carbonate
SMILESCC(C)C(C)(I)OC(=O)O
InChIInChI=1S/C6H11IO3/c1-4(2)6(3,7)10-5(8)9/h4H,1-3H3,(H,8,9)
InChIKeyQTJBEMLKVJCYLR-UHFFFAOYSA-N
XLogP2.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.06
LogP ≤ 52.49
H-Bond Donors ≤ 51
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 hydrogen carbonate;2-propan-2-ylperoxypropane
CID 90170180
2-fluoropropan-2-yl hydrogen carbonate
CID 87318684
tert-butyl hydrogen carbonate;2-methylpropan-2-amine
CID 173023605
(1-carboxyoxy-1,1-dichloropropan-2-yl) hydrogen carbonate
CID 87647915
1-chloropropan-2-yl 2-carboxyoxy-2-methylpropanoate
CID 156560292
2-methyl-2-propan-2-ylpropanediamide
CID 45122126
1,2-dichloropropan-2-yl hydrogen carbonate
CID 88841599
2,4-dimethyloctan-4-yl hydrogen carbonate
CID 175223013
carboxy (3,4-dimethyl-3-propan-2-ylpentan-2-yl) carbonate
CID 140981056
2-but-3-en-2-yloxy-2-hydroxypropanoic acid
CID 175010207
2-pentan-3-ylsilylpropan-2-yl hydrogen carbonate
CID 175180591
carbamic acid;2,2-difluoro-3-methylbutane
CID 161455862

Frequently Asked Questions

What is the IUPAC name of (2-iodo-3-methylbutan-2-yl) hydrogen carbonate?
The IUPAC name of (2-iodo-3-methylbutan-2-yl) hydrogen carbonate (CID 54246079) is (2-iodo-3-methylbutan-2-yl) hydrogen carbonate.
What is the SMILES notation for (2-iodo-3-methylbutan-2-yl) hydrogen carbonate?
The canonical SMILES for (2-iodo-3-methylbutan-2-yl) hydrogen carbonate is CC(C)C(C)(I)OC(=O)O.
What is the InChIKey of (2-iodo-3-methylbutan-2-yl) hydrogen carbonate?
The InChIKey is QTJBEMLKVJCYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11IO3/c1-4(2)6(3,7)10-5(8)9/h4H,1-3H3,(H,8,9).
What are the key properties of (2-iodo-3-methylbutan-2-yl) hydrogen carbonate?
(2-iodo-3-methylbutan-2-yl) hydrogen carbonate has a molecular weight of 258.06 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodo-3-methylbutan-2-yl) hydrogen carbonate is sourced from PubChem (CID 54246079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).