2-iodobutyl 2-methylpropanoate

C8H15IO2 — CID 87446534

IUPAC2-iodobutyl 2-methylpropanoate
SMILESCCC(I)COC(=O)C(C)C
InChIInChI=1S/C8H15IO2/c1-4-7(9)5-11-8(10)6(2)3/h6-7H,4-5H2,1-3H3
InChIKeyQBOAYLIXGCVQCQ-UHFFFAOYSA-N
MW270.11 g/mol
LogP2.40
Rot. Bonds4

About 2-iodobutyl 2-methylpropanoate

2-iodobutyl 2-methylpropanoate (PubChem CID 87446534) has the molecular formula C8H15IO2 and a molecular weight of 270.11 g/mol. Its IUPAC name is 2-iodobutyl 2-methylpropanoate.

Molecular Properties

Compound Name2-iodobutyl 2-methylpropanoate
PubChem CID87446534
Molecular FormulaC8H15IO2
Molecular Weight270.11 g/mol
Exact Mass270.01
IUPAC Name2-iodobutyl 2-methylpropanoate
SMILESCCC(I)COC(=O)C(C)C
InChIInChI=1S/C8H15IO2/c1-4-7(9)5-11-8(10)6(2)3/h6-7H,4-5H2,1-3H3
InChIKeyQBOAYLIXGCVQCQ-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
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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Frequently Asked Questions

What is the IUPAC name of 2-iodobutyl 2-methylpropanoate?
The IUPAC name of 2-iodobutyl 2-methylpropanoate (CID 87446534) is 2-iodobutyl 2-methylpropanoate.
What is the SMILES notation for 2-iodobutyl 2-methylpropanoate?
The canonical SMILES for 2-iodobutyl 2-methylpropanoate is CCC(I)COC(=O)C(C)C.
What is the InChIKey of 2-iodobutyl 2-methylpropanoate?
The InChIKey is QBOAYLIXGCVQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15IO2/c1-4-7(9)5-11-8(10)6(2)3/h6-7H,4-5H2,1-3H3.
What are the key properties of 2-iodobutyl 2-methylpropanoate?
2-iodobutyl 2-methylpropanoate has a molecular weight of 270.11 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodobutyl 2-methylpropanoate is sourced from PubChem (CID 87446534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).