4,4-diiodo-2-methyltridecane

C14H28I2 — CID 150045572

IUPAC4,4-diiodo-2-methyltridecane
SMILESCCCCCCCCCC(I)(I)CC(C)C
InChIInChI=1S/C14H28I2/c1-4-5-6-7-8-9-10-11-14(15,16)12-13(2)3/h13H,4-12H2,1-3H3
InChIKeyDKEXUNDLNGKALJ-UHFFFAOYSA-N
MW450.19 g/mol
LogP6.74
Rot. Bonds10

About 4,4-diiodo-2-methyltridecane

4,4-diiodo-2-methyltridecane (PubChem CID 150045572) has the molecular formula C14H28I2 and a molecular weight of 450.19 g/mol. Its IUPAC name is 4,4-diiodo-2-methyltridecane.

Molecular Properties

Compound Name4,4-diiodo-2-methyltridecane
PubChem CID150045572
Molecular FormulaC14H28I2
Molecular Weight450.19 g/mol
Exact Mass450.03
IUPAC Name4,4-diiodo-2-methyltridecane
SMILESCCCCCCCCCC(I)(I)CC(C)C
InChIInChI=1S/C14H28I2/c1-4-5-6-7-8-9-10-11-14(15,16)12-13(2)3/h13H,4-12H2,1-3H3
InChIKeyDKEXUNDLNGKALJ-UHFFFAOYSA-N
XLogP6.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.19
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

10,10-diiodononadecane
CID 154405241
4,4-dibromo-2-methyltridecane
CID 150687022
4-ethyl-2,4-dimethylundecane
CID 22481197
pentacontane;2,2,4-trimethylpentane
CID 174882537
4-(2,4-dimethyloctadecan-4-yloxy)-2,4-dimethyloctadecane
CID 87666384
2,4-dimethylnonan-4-ol
CID 3018500
silane;1,1,1-triiodooctadecane
CID 173345600
2-iodo-2-methylnonane
CID 12714355
2-methyl-5-[2-methyl-5-(2-methylpropyl)hexadecan-5-yl]oxy-5-(2-methylpropyl)hexadecane
CID 140985086
1,1-diiododecan-1-ol
CID 118276104
10,10-di(propan-2-yl)octacosane
CID 152510996
4,5,5-trimethyldodecane
CID 123360574

Frequently Asked Questions

What is the IUPAC name of 4,4-diiodo-2-methyltridecane?
The IUPAC name of 4,4-diiodo-2-methyltridecane (CID 150045572) is 4,4-diiodo-2-methyltridecane.
What is the SMILES notation for 4,4-diiodo-2-methyltridecane?
The canonical SMILES for 4,4-diiodo-2-methyltridecane is CCCCCCCCCC(I)(I)CC(C)C.
What is the InChIKey of 4,4-diiodo-2-methyltridecane?
The InChIKey is DKEXUNDLNGKALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28I2/c1-4-5-6-7-8-9-10-11-14(15,16)12-13(2)3/h13H,4-12H2,1-3H3.
What are the key properties of 4,4-diiodo-2-methyltridecane?
4,4-diiodo-2-methyltridecane has a molecular weight of 450.19 g/mol, XLogP of 6.74, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diiodo-2-methyltridecane is sourced from PubChem (CID 150045572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).