iodomethyl 2,2-dimethylbutanoate

C7H13IO2 — CID 14459667

IUPACiodomethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCI
InChIInChI=1S/C7H13IO2/c1-4-7(2,3)6(9)10-5-8/h4-5H2,1-3H3
InChIKeyHNJMSLJLLQCWDB-UHFFFAOYSA-N
MW256.08 g/mol
LogP2.36
Rot. Bonds3

About iodomethyl 2,2-dimethylbutanoate

iodomethyl 2,2-dimethylbutanoate (PubChem CID 14459667) has the molecular formula C7H13IO2 and a molecular weight of 256.08 g/mol. Its IUPAC name is iodomethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Nameiodomethyl 2,2-dimethylbutanoate
PubChem CID14459667
Molecular FormulaC7H13IO2
Molecular Weight256.08 g/mol
Exact Mass256.00
IUPAC Nameiodomethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCI
InChIInChI=1S/C7H13IO2/c1-4-7(2,3)6(9)10-5-8/h4-5H2,1-3H3
InChIKeyHNJMSLJLLQCWDB-UHFFFAOYSA-N
XLogP2.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.08
LogP ≤ 52.36
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

ethyl 2,2-dimethylbutanoate
CID 20744002
fluoroethane;fluoromethyl 2,2-dimethylbutanoate
CID 91194207
methoxymethyl 2,2-dimethylbutanoate
CID 18731138
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
prop-2-enyl 2,2-dimethylbutanoate
CID 18714422
3,3-dimethylbutyl 2,2-dimethylbutanoate
CID 59126222
2-hydroxyprop-2-enyl 2,2-dimethylbutanoate
CID 87159504
methane;methyl 2,2-dimethylbutanoate;molecular iodine
CID 158792911
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
pentyl 2,2-dimethylbutanoate
CID 59940538
2,2-dimethylbutaneperoxoate
CID 171460044
methane;methyl 2,2-dimethylbutanoate
CID 161256043

Frequently Asked Questions

What is the IUPAC name of iodomethyl 2,2-dimethylbutanoate?
The IUPAC name of iodomethyl 2,2-dimethylbutanoate (CID 14459667) is iodomethyl 2,2-dimethylbutanoate.
What is the SMILES notation for iodomethyl 2,2-dimethylbutanoate?
The canonical SMILES for iodomethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCI.
What is the InChIKey of iodomethyl 2,2-dimethylbutanoate?
The InChIKey is HNJMSLJLLQCWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13IO2/c1-4-7(2,3)6(9)10-5-8/h4-5H2,1-3H3.
What are the key properties of iodomethyl 2,2-dimethylbutanoate?
iodomethyl 2,2-dimethylbutanoate has a molecular weight of 256.08 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 14459667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).