2,2,3-triiododecane-1,1,1-triol

C10H19I3O3 — CID 118275799

IUPAC2,2,3-triiododecane-1,1,1-triol
SMILESCCCCCCCC(I)C(I)(I)C(O)(O)O
InChIInChI=1S/C10H19I3O3/c1-2-3-4-5-6-7-8(11)9(12,13)10(14,15)16/h8,14-16H,2-7H2,1H3
InChIKeyVKTJFDCROBPERL-UHFFFAOYSA-N
MW567.97 g/mol
LogP3.35
Rot. Bonds8

About 2,2,3-triiododecane-1,1,1-triol

2,2,3-triiododecane-1,1,1-triol (PubChem CID 118275799) has the molecular formula C10H19I3O3 and a molecular weight of 567.97 g/mol. Its IUPAC name is 2,2,3-triiododecane-1,1,1-triol.

Molecular Properties

Compound Name2,2,3-triiododecane-1,1,1-triol
PubChem CID118275799
Molecular FormulaC10H19I3O3
Molecular Weight567.97 g/mol
Exact Mass567.85
IUPAC Name2,2,3-triiododecane-1,1,1-triol
SMILESCCCCCCCC(I)C(I)(I)C(O)(O)O
InChIInChI=1S/C10H19I3O3/c1-2-3-4-5-6-7-8(11)9(12,13)10(14,15)16/h8,14-16H,2-7H2,1H3
InChIKeyVKTJFDCROBPERL-UHFFFAOYSA-N
XLogP3.35
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.97
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2,2,3-triiododecane-1,1,1-triol 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

2-iodononane-1,1,1-triol
CID 154405287
1-iodohexacosan-1-ol
CID 87167039
1-iodoundecan-1-amine
CID 19076849
6-iodododecane
CID 19090932
7-iodotetradecane
CID 87229248
2-iodooctadecane
CID 138596673
octadecane-8,11-diol
CID 101412726
1-iodononatriacontane-1-thiol
CID 87857448
1,1-diiododecan-1-ol
CID 118276104
1-iodooctane-1-thiol
CID 90280398
3-iodotetradecane
CID 122583608
2-methylheptadecane-2,3-diol
CID 90439823

Frequently Asked Questions

What is the IUPAC name of 2,2,3-triiododecane-1,1,1-triol?
The IUPAC name of 2,2,3-triiododecane-1,1,1-triol (CID 118275799) is 2,2,3-triiododecane-1,1,1-triol.
What is the SMILES notation for 2,2,3-triiododecane-1,1,1-triol?
The canonical SMILES for 2,2,3-triiododecane-1,1,1-triol is CCCCCCCC(I)C(I)(I)C(O)(O)O.
What is the InChIKey of 2,2,3-triiododecane-1,1,1-triol?
The InChIKey is VKTJFDCROBPERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19I3O3/c1-2-3-4-5-6-7-8(11)9(12,13)10(14,15)16/h8,14-16H,2-7H2,1H3.
What are the key properties of 2,2,3-triiododecane-1,1,1-triol?
2,2,3-triiododecane-1,1,1-triol has a molecular weight of 567.97 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-triiododecane-1,1,1-triol is sourced from PubChem (CID 118275799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).