4-iodo-8,12-dipropylhexadecane

C22H45I — CID 121245807

IUPAC4-iodo-8,12-dipropylhexadecane
SMILESCCCCC(CCC)CCCC(CCC)CCCC(I)CCC
InChIInChI=1S/C22H45I/c1-5-9-15-20(12-6-2)16-10-17-21(13-7-3)18-11-19-22(23)14-8-4/h20-22H,5-19H2,1-4H3
InChIKeyMRSSHACLEQPNBE-UHFFFAOYSA-N
MW436.51 g/mol
LogP8.95
Rot. Bonds17

About 4-iodo-8,12-dipropylhexadecane

4-iodo-8,12-dipropylhexadecane (PubChem CID 121245807) has the molecular formula C22H45I and a molecular weight of 436.51 g/mol. Its IUPAC name is 4-iodo-8,12-dipropylhexadecane.

Molecular Properties

Compound Name4-iodo-8,12-dipropylhexadecane
PubChem CID121245807
Molecular FormulaC22H45I
Molecular Weight436.51 g/mol
Exact Mass436.26
IUPAC Name4-iodo-8,12-dipropylhexadecane
SMILESCCCCC(CCC)CCCC(CCC)CCCC(I)CCC
InChIInChI=1S/C22H45I/c1-5-9-15-20(12-6-2)16-10-17-21(13-7-3)18-11-19-22(23)14-8-4/h20-22H,5-19H2,1-4H3
InChIKeyMRSSHACLEQPNBE-UHFFFAOYSA-N
XLogP8.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 58.95
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'}

Analyze 4-iodo-8,12-dipropylhexadecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-iodooctane
CID 97300695
5,9-dibutyl-13-propylheptadecane
CID 58862392
methane;4-propyloctane
CID 160687994
1-heptan-4-yloxy-9-iodo-5-propyldodecane
CID 118248778
5-ethylnonane;5-propylnonane
CID 157441807
5-propylpentacosane
CID 91493421
4,5-dipropylnonane;5-propylnonane
CID 157465342
9-methyl-5-propyltetradecane
CID 59977731
3-methyl-7-propylundecane
CID 123449834
6-iodododecane
CID 19090932
7-iodotetradecane
CID 87229248
6-propyltetracosane
CID 91039357

Frequently Asked Questions

What is the IUPAC name of 4-iodo-8,12-dipropylhexadecane?
The IUPAC name of 4-iodo-8,12-dipropylhexadecane (CID 121245807) is 4-iodo-8,12-dipropylhexadecane.
What is the SMILES notation for 4-iodo-8,12-dipropylhexadecane?
The canonical SMILES for 4-iodo-8,12-dipropylhexadecane is CCCCC(CCC)CCCC(CCC)CCCC(I)CCC.
What is the InChIKey of 4-iodo-8,12-dipropylhexadecane?
The InChIKey is MRSSHACLEQPNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45I/c1-5-9-15-20(12-6-2)16-10-17-21(13-7-3)18-11-19-22(23)14-8-4/h20-22H,5-19H2,1-4H3.
What are the key properties of 4-iodo-8,12-dipropylhexadecane?
4-iodo-8,12-dipropylhexadecane has a molecular weight of 436.51 g/mol, XLogP of 8.95, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-8,12-dipropylhexadecane is sourced from PubChem (CID 121245807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).