4-iodo-4-methylpentane-1,2-diol

C6H13IO2 — CID 174775922

IUPAC4-iodo-4-methylpentane-1,2-diol
SMILESCC(C)(I)CC(O)CO
InChIInChI=1S/C6H13IO2/c1-6(2,7)3-5(9)4-8/h5,8-9H,3-4H2,1-2H3
InChIKeyMLWUSUONYHWUEH-UHFFFAOYSA-N
MW244.07 g/mol
LogP0.94
Rot. Bonds3

About 4-iodo-4-methylpentane-1,2-diol

4-iodo-4-methylpentane-1,2-diol (PubChem CID 174775922) has the molecular formula C6H13IO2 and a molecular weight of 244.07 g/mol. Its IUPAC name is 4-iodo-4-methylpentane-1,2-diol.

Molecular Properties

Compound Name4-iodo-4-methylpentane-1,2-diol
PubChem CID174775922
Molecular FormulaC6H13IO2
Molecular Weight244.07 g/mol
Exact Mass244.00
IUPAC Name4-iodo-4-methylpentane-1,2-diol
SMILESCC(C)(I)CC(O)CO
InChIInChI=1S/C6H13IO2/c1-6(2,7)3-5(9)4-8/h5,8-9H,3-4H2,1-2H3
InChIKeyMLWUSUONYHWUEH-UHFFFAOYSA-N
XLogP0.94
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.07
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-iodo-4-methylpentane-1,2-diol 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

(2R,4S)-2-methylpentane-1,2,4,5-tetrol
CID 54145508
2,4,5-trihydroxy-2-methylpentanoic acid
CID 87080116
2,4-dimethylpentane-2,3,4-triol;propane-1,2,3-triol
CID 161347790
1-iodoethanol;propane-1,2,3-triol
CID 175431347
4,4,4-triethoxybutane-1,2-diol
CID 88660203
4-hexyl-4-methylundecane-1,2-diol
CID 139372551
methanethiol;propane-1,2,3-triol
CID 19920877
4-(1,2-dihydroxyethyl)heptane-1,2,4,6,7-pentol
CID 162146221
6-methoxy-6-methylheptane-1,2,4-triol
CID 19868348
3-[(2-hydroxy-4,4-dimethylpentyl)amino]propane-1,2-diol
CID 107151993
propane-1,2,3-triol;tetrahydrochloride
CID 163704230
gold;propane-1,2,3-triol
CID 87239797

Frequently Asked Questions

What is the IUPAC name of 4-iodo-4-methylpentane-1,2-diol?
The IUPAC name of 4-iodo-4-methylpentane-1,2-diol (CID 174775922) is 4-iodo-4-methylpentane-1,2-diol.
What is the SMILES notation for 4-iodo-4-methylpentane-1,2-diol?
The canonical SMILES for 4-iodo-4-methylpentane-1,2-diol is CC(C)(I)CC(O)CO.
What is the InChIKey of 4-iodo-4-methylpentane-1,2-diol?
The InChIKey is MLWUSUONYHWUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13IO2/c1-6(2,7)3-5(9)4-8/h5,8-9H,3-4H2,1-2H3.
What are the key properties of 4-iodo-4-methylpentane-1,2-diol?
4-iodo-4-methylpentane-1,2-diol has a molecular weight of 244.07 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-4-methylpentane-1,2-diol is sourced from PubChem (CID 174775922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).