methyl 5-iodo-3-methylpentanoate

C7H13IO2 — CID 19767765

IUPACmethyl 5-iodo-3-methylpentanoate
SMILESCOC(=O)CC(C)CCI
InChIInChI=1S/C7H13IO2/c1-6(3-4-8)5-7(9)10-2/h6H,3-5H2,1-2H3
InChIKeyATTUVYMVQIXSKE-UHFFFAOYSA-N
MW256.08 g/mol
LogP2.01
Rot. Bonds4

About methyl 5-iodo-3-methylpentanoate

methyl 5-iodo-3-methylpentanoate (PubChem CID 19767765) has the molecular formula C7H13IO2 and a molecular weight of 256.08 g/mol. Its IUPAC name is methyl 5-iodo-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 5-iodo-3-methylpentanoate
PubChem CID19767765
Molecular FormulaC7H13IO2
Molecular Weight256.08 g/mol
Exact Mass256.00
IUPAC Namemethyl 5-iodo-3-methylpentanoate
SMILESCOC(=O)CC(C)CCI
InChIInChI=1S/C7H13IO2/c1-6(3-4-8)5-7(9)10-2/h6H,3-5H2,1-2H3
InChIKeyATTUVYMVQIXSKE-UHFFFAOYSA-N
XLogP2.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.08
LogP ≤ 52.01
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

methyl 4-iodo-3-methylbutanoate
CID 59650925
methyl 3-methyl-6-oxohexanoate
CID 11194469
dimethyl 3-methylnonadecanedioate
CID 89439795
methyl 3-methylnonadecanoate
CID 71374081
methyl 3-methylhept-6-enoate
CID 19865945
methyl 3-methyl-5-oxohexanoate
CID 13198405
methyl (3S)-5-chloro-3-methyl-5-oxopentanoate
CID 86665257
methyl 3,6-dimethyltetracosanoate
CID 568165
methyl 3,20,20-trimethylhenicosanoate
CID 568121
methyl 5-methoxy-3-methyl-5-sulfanylidenepentanoate
CID 53471938
methyl 3,4-dimethylpentanoate
CID 554058
methyl 3-methyltetradec-13-enoate
CID 22752955

Frequently Asked Questions

What is the IUPAC name of methyl 5-iodo-3-methylpentanoate?
The IUPAC name of methyl 5-iodo-3-methylpentanoate (CID 19767765) is methyl 5-iodo-3-methylpentanoate.
What is the SMILES notation for methyl 5-iodo-3-methylpentanoate?
The canonical SMILES for methyl 5-iodo-3-methylpentanoate is COC(=O)CC(C)CCI.
What is the InChIKey of methyl 5-iodo-3-methylpentanoate?
The InChIKey is ATTUVYMVQIXSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13IO2/c1-6(3-4-8)5-7(9)10-2/h6H,3-5H2,1-2H3.
What are the key properties of methyl 5-iodo-3-methylpentanoate?
methyl 5-iodo-3-methylpentanoate has a molecular weight of 256.08 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-iodo-3-methylpentanoate is sourced from PubChem (CID 19767765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).