[(2R,3R)-3-hydroxy-2-iodopentyl] acetate

C7H13IO3 — CID 134992764

IUPAC[(2R,3R)-3-hydroxy-2-iodopentyl] acetate
SMILESCC[C@@H](O)[C@H](I)COC(C)=O
InChIInChI=1S/C7H13IO3/c1-3-7(10)6(8)4-11-5(2)9/h6-7,10H,3-4H2,1-2H3/t6-,7-/m1/s1
InChIKeyDHYYBHCJIULHEC-RNFRBKRXSA-N
MW272.08 g/mol
LogP1.12
Rot. Bonds4

About [(2R,3R)-3-hydroxy-2-iodopentyl] acetate

[(2R,3R)-3-hydroxy-2-iodopentyl] acetate (PubChem CID 134992764) has the molecular formula C7H13IO3 and a molecular weight of 272.08 g/mol. Its IUPAC name is [(2R,3R)-3-hydroxy-2-iodopentyl] acetate.

Molecular Properties

Compound Name[(2R,3R)-3-hydroxy-2-iodopentyl] acetate
PubChem CID134992764
Molecular FormulaC7H13IO3
Molecular Weight272.08 g/mol
Exact Mass271.99
IUPAC Name[(2R,3R)-3-hydroxy-2-iodopentyl] acetate
SMILESCC[C@@H](O)[C@H](I)COC(C)=O
InChIInChI=1S/C7H13IO3/c1-3-7(10)6(8)4-11-5(2)9/h6-7,10H,3-4H2,1-2H3/t6-,7-/m1/s1
InChIKeyDHYYBHCJIULHEC-RNFRBKRXSA-N
XLogP1.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.08
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5S)-6-acetyloxy-2,3,4,5-tetrahydroxyhexyl] acetate
CID 102116245
ethyl acetate;methanol
CID 173029748
ethyl acetate;methanol
CID 173278723
(3S,4R)-4-iodohexan-3-ol
CID 101027054
2-methylbutyl acetate
CID 90958828
[(2S)-2-bromobutyl] acetate
CID 12597024
methyl 3-acetyloxy-2-iodopropanoate
CID 86690416
ethanol;2-hydroxypropyl acetate
CID 88717262
methane;2-methylbutyl acetate
CID 160631044
[(2R)-2-bromobutyl] acetate
CID 91998808
ethyl acetate;methanol;hydrate
CID 87229017
magnesium;ethyl acetate;dihydroxide
CID 174721509

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-hydroxy-2-iodopentyl] acetate?
The IUPAC name of [(2R,3R)-3-hydroxy-2-iodopentyl] acetate (CID 134992764) is [(2R,3R)-3-hydroxy-2-iodopentyl] acetate.
What is the SMILES notation for [(2R,3R)-3-hydroxy-2-iodopentyl] acetate?
The canonical SMILES for [(2R,3R)-3-hydroxy-2-iodopentyl] acetate is CC[C@@H](O)[C@H](I)COC(C)=O.
What is the InChIKey of [(2R,3R)-3-hydroxy-2-iodopentyl] acetate?
The InChIKey is DHYYBHCJIULHEC-RNFRBKRXSA-N. The full InChI is InChI=1S/C7H13IO3/c1-3-7(10)6(8)4-11-5(2)9/h6-7,10H,3-4H2,1-2H3/t6-,7-/m1/s1.
What are the key properties of [(2R,3R)-3-hydroxy-2-iodopentyl] acetate?
[(2R,3R)-3-hydroxy-2-iodopentyl] acetate has a molecular weight of 272.08 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-hydroxy-2-iodopentyl] acetate is sourced from PubChem (CID 134992764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).