2-ethyl-2-iodohexanoic acid

C8H15IO2 — CID 87787104

IUPAC2-ethyl-2-iodohexanoic acid
SMILESCCCCC(I)(CC)C(=O)O
InChIInChI=1S/C8H15IO2/c1-3-5-6-8(9,4-2)7(10)11/h3-6H2,1-2H3,(H,10,11)
InChIKeyVBKURLAYDCTZOW-UHFFFAOYSA-N
MW270.11 g/mol
LogP2.85
Rot. Bonds5

About 2-ethyl-2-iodohexanoic acid

2-ethyl-2-iodohexanoic acid (PubChem CID 87787104) has the molecular formula C8H15IO2 and a molecular weight of 270.11 g/mol. Its IUPAC name is 2-ethyl-2-iodohexanoic acid.

Molecular Properties

Compound Name2-ethyl-2-iodohexanoic acid
PubChem CID87787104
Molecular FormulaC8H15IO2
Molecular Weight270.11 g/mol
Exact Mass270.01
IUPAC Name2-ethyl-2-iodohexanoic acid
SMILESCCCCC(I)(CC)C(=O)O
InChIInChI=1S/C8H15IO2/c1-3-5-6-8(9,4-2)7(10)11/h3-6H2,1-2H3,(H,10,11)
InChIKeyVBKURLAYDCTZOW-UHFFFAOYSA-N
XLogP2.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.11
LogP ≤ 52.85
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

pentane-1,1,1-tricarboxylic acid
CID 19386814
2,2-diethylhexanoic acid;nickel
CID 174321081
2,2-diethylhexanoic acid;λ2-stannane
CID 173193694
2,2-diethylhexanoic acid;indigane
CID 175172164
2-ethyl-2-hydroxyhexanoic acid
CID 20700530
CID 87969329
CID 87969329
2-butyl-2-methylhexanoic acid
CID 15930803
2-hydroxy-2-iodoheptanoic acid
CID 121471870
2-butyl-2-chlorohexanoic acid
CID 178066863
2,2-dimethylhexanoic acid;hydrochloride
CID 87873074
2-butyl-2-ethylnonanoic acid
CID 57042574
2,2-bis[(2-iodoacetyl)amino]hexanoic acid
CID 174978685

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-iodohexanoic acid?
The IUPAC name of 2-ethyl-2-iodohexanoic acid (CID 87787104) is 2-ethyl-2-iodohexanoic acid.
What is the SMILES notation for 2-ethyl-2-iodohexanoic acid?
The canonical SMILES for 2-ethyl-2-iodohexanoic acid is CCCCC(I)(CC)C(=O)O.
What is the InChIKey of 2-ethyl-2-iodohexanoic acid?
The InChIKey is VBKURLAYDCTZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15IO2/c1-3-5-6-8(9,4-2)7(10)11/h3-6H2,1-2H3,(H,10,11).
What are the key properties of 2-ethyl-2-iodohexanoic acid?
2-ethyl-2-iodohexanoic acid has a molecular weight of 270.11 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-iodohexanoic acid is sourced from PubChem (CID 87787104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).