3-ethyl-3-iodo-4-methylhexane

C9H19I — CID 87966259

IUPAC3-ethyl-3-iodo-4-methylhexane
SMILESCCC(C)C(I)(CC)CC
InChIInChI=1S/C9H19I/c1-5-8(4)9(10,6-2)7-3/h8H,5-7H2,1-4H3
InChIKeyCBGFRUPQDRLBRT-UHFFFAOYSA-N
MW254.15 g/mol
LogP4.03
Rot. Bonds4

About 3-ethyl-3-iodo-4-methylhexane

3-ethyl-3-iodo-4-methylhexane (PubChem CID 87966259) has the molecular formula C9H19I and a molecular weight of 254.15 g/mol. Its IUPAC name is 3-ethyl-3-iodo-4-methylhexane.

Molecular Properties

Compound Name3-ethyl-3-iodo-4-methylhexane
PubChem CID87966259
Molecular FormulaC9H19I
Molecular Weight254.15 g/mol
Exact Mass254.05
IUPAC Name3-ethyl-3-iodo-4-methylhexane
SMILESCCC(C)C(I)(CC)CC
InChIInChI=1S/C9H19I/c1-5-8(4)9(10,6-2)7-3/h8H,5-7H2,1-4H3
InChIKeyCBGFRUPQDRLBRT-UHFFFAOYSA-N
XLogP4.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.15
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4,4-diethyl-3-methylheptane
CID 53425832
3-fluoro-3,4-dimethylhexane
CID 153400772
3,4-diethyl-4,5-dimethylheptane
CID 57491367
CID 21072175
CID 21072175
3-ethoxy-3-ethyl-4-methylhexane
CID 172859093
methane;bis(1,1,1-trifluoro-2-methylbutane)
CID 161468876
2,3-dimethylpentane-2-thiol
CID 90985123
(3S)-2,2-difluoro-3-methylpentane
CID 129370790
2-butan-2-yl-2-ethylpropanedial
CID 173414465
2-ethyl-2,3-dimethylpentane-1-thiol
CID 123266767
3,3,4,5-tetramethylheptan-4-ol
CID 22899418
(2S)-2-amino-2-hydroxy-3-methylpentanoic acid
CID 143658078

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-iodo-4-methylhexane?
The IUPAC name of 3-ethyl-3-iodo-4-methylhexane (CID 87966259) is 3-ethyl-3-iodo-4-methylhexane.
What is the SMILES notation for 3-ethyl-3-iodo-4-methylhexane?
The canonical SMILES for 3-ethyl-3-iodo-4-methylhexane is CCC(C)C(I)(CC)CC.
What is the InChIKey of 3-ethyl-3-iodo-4-methylhexane?
The InChIKey is CBGFRUPQDRLBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19I/c1-5-8(4)9(10,6-2)7-3/h8H,5-7H2,1-4H3.
What are the key properties of 3-ethyl-3-iodo-4-methylhexane?
3-ethyl-3-iodo-4-methylhexane has a molecular weight of 254.15 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-iodo-4-methylhexane is sourced from PubChem (CID 87966259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).