2-iodo-3-methylpentan-3-ol

C6H13IO — CID 18920931

IUPAC2-iodo-3-methylpentan-3-ol
SMILESCCC(C)(O)C(C)I
InChIInChI=1S/C6H13IO/c1-4-6(3,8)5(2)7/h5,8H,4H2,1-3H3
InChIKeyUYRSSCXIEDGWRU-UHFFFAOYSA-N
MW228.07 g/mol
LogP1.97
Rot. Bonds2

About 2-iodo-3-methylpentan-3-ol

2-iodo-3-methylpentan-3-ol (PubChem CID 18920931) has the molecular formula C6H13IO and a molecular weight of 228.07 g/mol. Its IUPAC name is 2-iodo-3-methylpentan-3-ol.

Molecular Properties

Compound Name2-iodo-3-methylpentan-3-ol
PubChem CID18920931
Molecular FormulaC6H13IO
Molecular Weight228.07 g/mol
Exact Mass228.00
IUPAC Name2-iodo-3-methylpentan-3-ol
SMILESCCC(C)(O)C(C)I
InChIInChI=1S/C6H13IO/c1-4-6(3,8)5(2)7/h5,8H,4H2,1-3H3
InChIKeyUYRSSCXIEDGWRU-UHFFFAOYSA-N
XLogP1.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.07
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-3-methylpentan-3-ol?
The IUPAC name of 2-iodo-3-methylpentan-3-ol (CID 18920931) is 2-iodo-3-methylpentan-3-ol.
What is the SMILES notation for 2-iodo-3-methylpentan-3-ol?
The canonical SMILES for 2-iodo-3-methylpentan-3-ol is CCC(C)(O)C(C)I.
What is the InChIKey of 2-iodo-3-methylpentan-3-ol?
The InChIKey is UYRSSCXIEDGWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13IO/c1-4-6(3,8)5(2)7/h5,8H,4H2,1-3H3.
What are the key properties of 2-iodo-3-methylpentan-3-ol?
2-iodo-3-methylpentan-3-ol has a molecular weight of 228.07 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-3-methylpentan-3-ol is sourced from PubChem (CID 18920931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).