3-(iodomethyl)hexanoic acid

C7H13IO2 — CID 45358746

IUPAC3-(iodomethyl)hexanoic acid
SMILESCCCC(CI)CC(=O)O
InChIInChI=1S/C7H13IO2/c1-2-3-6(5-8)4-7(9)10/h6H,2-5H2,1H3,(H,9,10)
InChIKeyMIYUTMZDGYBCOY-UHFFFAOYSA-N
MW256.08 g/mol
LogP2.31
Rot. Bonds5

About 3-(iodomethyl)hexanoic acid

3-(iodomethyl)hexanoic acid (PubChem CID 45358746) has the molecular formula C7H13IO2 and a molecular weight of 256.08 g/mol. Its IUPAC name is 3-(iodomethyl)hexanoic acid.

Molecular Properties

Compound Name3-(iodomethyl)hexanoic acid
PubChem CID45358746
Molecular FormulaC7H13IO2
Molecular Weight256.08 g/mol
Exact Mass256.00
IUPAC Name3-(iodomethyl)hexanoic acid
SMILESCCCC(CI)CC(=O)O
InChIInChI=1S/C7H13IO2/c1-2-3-6(5-8)4-7(9)10/h6H,2-5H2,1H3,(H,9,10)
InChIKeyMIYUTMZDGYBCOY-UHFFFAOYSA-N
XLogP2.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.08
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-iodohexanoic acid
CID 18000330
15-methyl-3,7,11-tripropyloctadecanoic acid
CID 175258437
methane;(2R)-2-propylhexanoic acid;3-propylhexanoic acid
CID 162150984
3-heptylpentanedioic acid
CID 14574131
3-tetradecyloctadecanoic acid
CID 18954670
magnesium bis(3-propylhexanoate)
CID 88756226
3-hydroxyhexanoic acid;methane
CID 175209406
(2S)-2-propylbutanedioic acid
CID 12648185
(3S,5S)-3-(aminomethyl)-5-methyloctanoic acid
CID 57024808
3-ethyloctanoic acid;neodymium
CID 174650378
bis(3-ethyloctanoic acid);nickel
CID 176656697
(3S)-3-(hydroxymethyl)decanoic acid
CID 88616770

Frequently Asked Questions

What is the IUPAC name of 3-(iodomethyl)hexanoic acid?
The IUPAC name of 3-(iodomethyl)hexanoic acid (CID 45358746) is 3-(iodomethyl)hexanoic acid.
What is the SMILES notation for 3-(iodomethyl)hexanoic acid?
The canonical SMILES for 3-(iodomethyl)hexanoic acid is CCCC(CI)CC(=O)O.
What is the InChIKey of 3-(iodomethyl)hexanoic acid?
The InChIKey is MIYUTMZDGYBCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13IO2/c1-2-3-6(5-8)4-7(9)10/h6H,2-5H2,1H3,(H,9,10).
What are the key properties of 3-(iodomethyl)hexanoic acid?
3-(iodomethyl)hexanoic acid has a molecular weight of 256.08 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(iodomethyl)hexanoic acid is sourced from PubChem (CID 45358746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).