(5S)-5-[chloro(iodo)methyl]dodecane

C13H26ClI — CID 167141279

IUPAC(5S)-5-[chloro(iodo)methyl]dodecane
SMILESCCCCCCC[C@H](CCCC)C(Cl)I
InChIInChI=1S/C13H26ClI/c1-3-5-7-8-9-11-12(13(14)15)10-6-4-2/h12-13H,3-11H2,1-2H3/t12-,13?/m0/s1
InChIKeyIHHYVCHWLKZZII-UEWDXFNNSA-N
MW344.71 g/mol
LogP6.15
Rot. Bonds10

About (5S)-5-[chloro(iodo)methyl]dodecane

(5S)-5-[chloro(iodo)methyl]dodecane (PubChem CID 167141279) has the molecular formula C13H26ClI and a molecular weight of 344.71 g/mol. Its IUPAC name is (5S)-5-[chloro(iodo)methyl]dodecane.

Molecular Properties

Compound Name(5S)-5-[chloro(iodo)methyl]dodecane
PubChem CID167141279
Molecular FormulaC13H26ClI
Molecular Weight344.71 g/mol
Exact Mass344.08
IUPAC Name(5S)-5-[chloro(iodo)methyl]dodecane
SMILESCCCCCCC[C@H](CCCC)C(Cl)I
InChIInChI=1S/C13H26ClI/c1-3-5-7-8-9-11-12(13(14)15)10-6-4-2/h12-13H,3-11H2,1-2H3/t12-,13?/m0/s1
InChIKeyIHHYVCHWLKZZII-UEWDXFNNSA-N
XLogP6.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.71
LogP ≤ 56.15
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

8,9-dibutylhexadecane
CID 530025
9,10-dioctylhexacosane
CID 21470284
7,8-dihexylicosane
CID 21490611
5,6-diethyldodecane
CID 90761715
5-butyl-6-ethyldodecane
CID 529932
17-chlorotritriacontane
CID 87852962
4,5-dipropyltetradecane
CID 21490606
6-iodododecane
CID 19090932
7-iodotetradecane
CID 87229248
8-hexyl-7-propyltriacontane
CID 21490607
11-octadecan-9-yl-10,12-dioctylhenicosane
CID 91046537
9,10-diethyloctadecane
CID 530164

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[chloro(iodo)methyl]dodecane?
The IUPAC name of (5S)-5-[chloro(iodo)methyl]dodecane (CID 167141279) is (5S)-5-[chloro(iodo)methyl]dodecane.
What is the SMILES notation for (5S)-5-[chloro(iodo)methyl]dodecane?
The canonical SMILES for (5S)-5-[chloro(iodo)methyl]dodecane is CCCCCCC[C@H](CCCC)C(Cl)I.
What is the InChIKey of (5S)-5-[chloro(iodo)methyl]dodecane?
The InChIKey is IHHYVCHWLKZZII-UEWDXFNNSA-N. The full InChI is InChI=1S/C13H26ClI/c1-3-5-7-8-9-11-12(13(14)15)10-6-4-2/h12-13H,3-11H2,1-2H3/t12-,13?/m0/s1.
What are the key properties of (5S)-5-[chloro(iodo)methyl]dodecane?
(5S)-5-[chloro(iodo)methyl]dodecane has a molecular weight of 344.71 g/mol, XLogP of 6.15, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[chloro(iodo)methyl]dodecane is sourced from PubChem (CID 167141279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).