(3R,4R)-4-hydroxy-3-(2-iodoethyl)pentan-2-one

C7H13IO2 — CID 102014025

IUPAC(3R,4R)-4-hydroxy-3-(2-iodoethyl)pentan-2-one
SMILESCC(=O)C(CCI)[C@@H](C)O
InChIInChI=1S/C7H13IO2/c1-5(9)7(3-4-8)6(2)10/h5,7,9H,3-4H2,1-2H3/t5-,7?/m1/s1
InChIKeyJSZFUISCWCRFKB-FOUAAFFMSA-N
MW256.08 g/mol
LogP1.40
Rot. Bonds4

About (3R,4R)-4-hydroxy-3-(2-iodoethyl)pentan-2-one

(3R,4R)-4-hydroxy-3-(2-iodoethyl)pentan-2-one (PubChem CID 102014025) has the molecular formula C7H13IO2 and a molecular weight of 256.08 g/mol. Its IUPAC name is (3R,4R)-4-hydroxy-3-(2-iodoethyl)pentan-2-one.

Molecular Properties

Compound Name(3R,4R)-4-hydroxy-3-(2-iodoethyl)pentan-2-one
PubChem CID102014025
Molecular FormulaC7H13IO2
Molecular Weight256.08 g/mol
Exact Mass256.00
IUPAC Name(3R,4R)-4-hydroxy-3-(2-iodoethyl)pentan-2-one
SMILESCC(=O)C(CCI)[C@@H](C)O
InChIInChI=1S/C7H13IO2/c1-5(9)7(3-4-8)6(2)10/h5,7,9H,3-4H2,1-2H3/t5-,7?/m1/s1
InChIKeyJSZFUISCWCRFKB-FOUAAFFMSA-N
XLogP1.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.08
LogP ≤ 51.40
H-Bond Donors ≤ 51
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

4-hydroxy-3-(2-hydroxyethyl)pentan-2-one
CID 174607170
3-(1-hydroxyethyl)heptane-2,6-dione
CID 175277175
3-(1-hydroxyethyl)-5-methylhexan-2-one
CID 130027593
3-[hydroxy(phenyl)methyl]-5-iodopentan-2-one
CID 14007047
5-hydroxy-3-(2-hydroxyethyl)-4-methylhexan-2-one
CID 103343985
(2R)-4-iodobutan-2-ol
CID 13089080
(E,4S)-1,6-diiodo-2,4-dimethylhex-1-ene
CID 10666442
3,6-diacetyloctane-2,7-dione
CID 4712238
5-hydroxy-3-propan-2-ylhexan-2-one
CID 79416894
[(2R)-4-iodobutan-2-yl]carbamic acid
CID 141075426
4-ethyl-5-hydroxyhexane-2,3-dione
CID 90904754
6-hydroxy-3-propan-2-ylhexan-2-one
CID 20681326

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-hydroxy-3-(2-iodoethyl)pentan-2-one?
The IUPAC name of (3R,4R)-4-hydroxy-3-(2-iodoethyl)pentan-2-one (CID 102014025) is (3R,4R)-4-hydroxy-3-(2-iodoethyl)pentan-2-one.
What is the SMILES notation for (3R,4R)-4-hydroxy-3-(2-iodoethyl)pentan-2-one?
The canonical SMILES for (3R,4R)-4-hydroxy-3-(2-iodoethyl)pentan-2-one is CC(=O)C(CCI)[C@@H](C)O.
What is the InChIKey of (3R,4R)-4-hydroxy-3-(2-iodoethyl)pentan-2-one?
The InChIKey is JSZFUISCWCRFKB-FOUAAFFMSA-N. The full InChI is InChI=1S/C7H13IO2/c1-5(9)7(3-4-8)6(2)10/h5,7,9H,3-4H2,1-2H3/t5-,7?/m1/s1.
What are the key properties of (3R,4R)-4-hydroxy-3-(2-iodoethyl)pentan-2-one?
(3R,4R)-4-hydroxy-3-(2-iodoethyl)pentan-2-one has a molecular weight of 256.08 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-hydroxy-3-(2-iodoethyl)pentan-2-one is sourced from PubChem (CID 102014025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).