butyl 2-iodo-2-methylpropanoate

C8H15IO2 — CID 87865989

IUPACbutyl 2-iodo-2-methylpropanoate
SMILESCCCCOC(=O)C(C)(C)I
InChIInChI=1S/C8H15IO2/c1-4-5-6-11-7(10)8(2,3)9/h4-6H2,1-3H3
InChIKeyLWWJCUCALKJVMS-UHFFFAOYSA-N
MW270.11 g/mol
LogP2.54
Rot. Bonds4

About butyl 2-iodo-2-methylpropanoate

butyl 2-iodo-2-methylpropanoate (PubChem CID 87865989) has the molecular formula C8H15IO2 and a molecular weight of 270.11 g/mol. Its IUPAC name is butyl 2-iodo-2-methylpropanoate.

Molecular Properties

Compound Namebutyl 2-iodo-2-methylpropanoate
PubChem CID87865989
Molecular FormulaC8H15IO2
Molecular Weight270.11 g/mol
Exact Mass270.01
IUPAC Namebutyl 2-iodo-2-methylpropanoate
SMILESCCCCOC(=O)C(C)(C)I
InChIInChI=1S/C8H15IO2/c1-4-5-6-11-7(10)8(2,3)9/h4-6H2,1-3H3
InChIKeyLWWJCUCALKJVMS-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.11
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

butyl 2,2,3,3-tetramethylbutanoate;ethane
CID 144536204
1-O-butyl 3-O-nonyl 2,2-dimethylpropanedioate
CID 91699199
butyl 2-hydroperoxy-2-methylpropanoate
CID 71381107
butyl 2-methyl-2-propanoyloxypropanoate
CID 153381899
pent-4-enyl 2-iodo-2-methylpropanoate
CID 11129735
butyl 2,2,2-tris(sulfanyl)acetate
CID 118063051
dipentyl 2,2,3,3-tetramethylbutanedioate
CID 151610972
butyl 3-amino-2-hydroxy-2-methylpropanoate
CID 66172031
butyl 2-amino-3-hydroxy-2-methylpropanoate
CID 91407475
pentyl 2-methyl-2-sulfanylpropanoate
CID 87712895
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
dioctyl 2,2,3,3-tetramethylbutanedioate
CID 169094094

Frequently Asked Questions

What is the IUPAC name of butyl 2-iodo-2-methylpropanoate?
The IUPAC name of butyl 2-iodo-2-methylpropanoate (CID 87865989) is butyl 2-iodo-2-methylpropanoate.
What is the SMILES notation for butyl 2-iodo-2-methylpropanoate?
The canonical SMILES for butyl 2-iodo-2-methylpropanoate is CCCCOC(=O)C(C)(C)I.
What is the InChIKey of butyl 2-iodo-2-methylpropanoate?
The InChIKey is LWWJCUCALKJVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15IO2/c1-4-5-6-11-7(10)8(2,3)9/h4-6H2,1-3H3.
What are the key properties of butyl 2-iodo-2-methylpropanoate?
butyl 2-iodo-2-methylpropanoate has a molecular weight of 270.11 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-iodo-2-methylpropanoate is sourced from PubChem (CID 87865989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).