2-ethyl-2-(iodomethyl)propane-1,3-diol

C6H13IO2 — CID 118585787

IUPAC2-ethyl-2-(iodomethyl)propane-1,3-diol
SMILESCCC(CO)(CO)CI
InChIInChI=1S/C6H13IO2/c1-2-6(3-7,4-8)5-9/h8-9H,2-5H2,1H3
InChIKeyJWXTUALKVNAKLS-UHFFFAOYSA-N
MW244.07 g/mol
LogP0.80
Rot. Bonds4

About 2-ethyl-2-(iodomethyl)propane-1,3-diol

2-ethyl-2-(iodomethyl)propane-1,3-diol (PubChem CID 118585787) has the molecular formula C6H13IO2 and a molecular weight of 244.07 g/mol. Its IUPAC name is 2-ethyl-2-(iodomethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-(iodomethyl)propane-1,3-diol
PubChem CID118585787
Molecular FormulaC6H13IO2
Molecular Weight244.07 g/mol
Exact Mass244.00
IUPAC Name2-ethyl-2-(iodomethyl)propane-1,3-diol
SMILESCCC(CO)(CO)CI
InChIInChI=1S/C6H13IO2/c1-2-6(3-7,4-8)5-9/h8-9H,2-5H2,1H3
InChIKeyJWXTUALKVNAKLS-UHFFFAOYSA-N
XLogP0.80
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.07
LogP ≤ 50.80
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'}

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Related Compounds

alumane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 175039702
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane
CID 159142277
ethene;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 88683214
2,4-diethyl-2,4-bis(hydroxymethyl)pentane-1,5-diol
CID 11644235
CID 87987203
CID 87987203
azanium;2,2-diethylbutan-1-ol;hydroxide
CID 161381888
2,2,5,5-tetraethylheptan-1-ol
CID 20826079
2-(iodomethyl)-2-propylhexan-1-ol
CID 154188986
2-(bromomethyl)-2-ethylbutan-1-ol
CID 14105233
2-(aminomethyl)-2-ethylpropane-1,3-diol
CID 22736429
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;formic acid
CID 87346314
3,3-diethylhexane;2,2-diethylpentan-1-ol
CID 159667667

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(iodomethyl)propane-1,3-diol?
The IUPAC name of 2-ethyl-2-(iodomethyl)propane-1,3-diol (CID 118585787) is 2-ethyl-2-(iodomethyl)propane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-(iodomethyl)propane-1,3-diol?
The canonical SMILES for 2-ethyl-2-(iodomethyl)propane-1,3-diol is CCC(CO)(CO)CI.
What is the InChIKey of 2-ethyl-2-(iodomethyl)propane-1,3-diol?
The InChIKey is JWXTUALKVNAKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13IO2/c1-2-6(3-7,4-8)5-9/h8-9H,2-5H2,1H3.
What are the key properties of 2-ethyl-2-(iodomethyl)propane-1,3-diol?
2-ethyl-2-(iodomethyl)propane-1,3-diol has a molecular weight of 244.07 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(iodomethyl)propane-1,3-diol is sourced from PubChem (CID 118585787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).