2-methylpentan-2-yl 3-iodopropanoate

C9H17IO2 — CID 121429219

IUPAC2-methylpentan-2-yl 3-iodopropanoate
SMILESCCCC(C)(C)OC(=O)CCI
InChIInChI=1S/C9H17IO2/c1-4-6-9(2,3)12-8(11)5-7-10/h4-7H2,1-3H3
InChIKeyRXCUEKRZJIXZJY-UHFFFAOYSA-N
MW284.14 g/mol
LogP2.93
Rot. Bonds5

About 2-methylpentan-2-yl 3-iodopropanoate

2-methylpentan-2-yl 3-iodopropanoate (PubChem CID 121429219) has the molecular formula C9H17IO2 and a molecular weight of 284.14 g/mol. Its IUPAC name is 2-methylpentan-2-yl 3-iodopropanoate.

Molecular Properties

Compound Name2-methylpentan-2-yl 3-iodopropanoate
PubChem CID121429219
Molecular FormulaC9H17IO2
Molecular Weight284.14 g/mol
Exact Mass284.03
IUPAC Name2-methylpentan-2-yl 3-iodopropanoate
SMILESCCCC(C)(C)OC(=O)CCI
InChIInChI=1S/C9H17IO2/c1-4-6-9(2,3)12-8(11)5-7-10/h4-7H2,1-3H3
InChIKeyRXCUEKRZJIXZJY-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.14
LogP ≤ 52.93
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

5-(2-methylpentan-2-yloxy)-5-oxopentane-1-sulfinic acid
CID 90745172
[2,5-dimethyl-5-(3-sulfanylpropanoyloxy)hexan-2-yl] 3-sulfanylpropanoate
CID 58616564
2-methyloctan-2-yl 3-hydroxypropanoate
CID 134395948
(4-amino-2-methylbutan-2-yl) hexanoate
CID 175123219
5-(2-methylhexan-2-yloxy)-5-oxopentanoic acid
CID 174159851
2-methylpentan-2-yl 2-[(2-amino-2-methylpropanoyl)amino]acetate
CID 170224107
bis(3-methylhexan-3-yl) butanedioate
CID 22726145
2-(2-methylpentan-2-yloxy)-2-oxoethaneperoxoic acid
CID 23227587
CID 173393841
CID 173393841
4-methylheptan-4-yl pentanoate
CID 170214074
2-methylpentan-2-yl 2-methylpentan-2-yloxy carbonate
CID 171749588
3-aminohexan-3-yl octanoate
CID 175053383

Frequently Asked Questions

What is the IUPAC name of 2-methylpentan-2-yl 3-iodopropanoate?
The IUPAC name of 2-methylpentan-2-yl 3-iodopropanoate (CID 121429219) is 2-methylpentan-2-yl 3-iodopropanoate.
What is the SMILES notation for 2-methylpentan-2-yl 3-iodopropanoate?
The canonical SMILES for 2-methylpentan-2-yl 3-iodopropanoate is CCCC(C)(C)OC(=O)CCI.
What is the InChIKey of 2-methylpentan-2-yl 3-iodopropanoate?
The InChIKey is RXCUEKRZJIXZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17IO2/c1-4-6-9(2,3)12-8(11)5-7-10/h4-7H2,1-3H3.
What are the key properties of 2-methylpentan-2-yl 3-iodopropanoate?
2-methylpentan-2-yl 3-iodopropanoate has a molecular weight of 284.14 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentan-2-yl 3-iodopropanoate is sourced from PubChem (CID 121429219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).