5-(1-iodoethyl)-4,4-dimethyloxolan-2-one

C8H13IO2 — CID 71405328

IUPAC5-(1-iodoethyl)-4,4-dimethyloxolan-2-one
SMILESCC(I)C1OC(=O)CC1(C)C
InChIInChI=1S/C8H13IO2/c1-5(9)7-8(2,3)4-6(10)11-7/h5,7H,4H2,1-3H3
InChIKeyXDWUJWULIZXTGB-UHFFFAOYSA-N
MW268.09 g/mol
LogP2.15
Rot. Bonds1

About 5-(1-iodoethyl)-4,4-dimethyloxolan-2-one

5-(1-iodoethyl)-4,4-dimethyloxolan-2-one (PubChem CID 71405328) has the molecular formula C8H13IO2 and a molecular weight of 268.09 g/mol. Its IUPAC name is 5-(1-iodoethyl)-4,4-dimethyloxolan-2-one.

Molecular Properties

Compound Name5-(1-iodoethyl)-4,4-dimethyloxolan-2-one
PubChem CID71405328
Molecular FormulaC8H13IO2
Molecular Weight268.09 g/mol
Exact Mass268.00
IUPAC Name5-(1-iodoethyl)-4,4-dimethyloxolan-2-one
SMILESCC(I)C1OC(=O)CC1(C)C
InChIInChI=1S/C8H13IO2/c1-5(9)7-8(2,3)4-6(10)11-7/h5,7H,4H2,1-3H3
InChIKeyXDWUJWULIZXTGB-UHFFFAOYSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.09
LogP ≤ 52.15
H-Bond Donors ≤ 50
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

(5S,6R)-5-chloro-4,4-dimethyl-6-(2-methylpropyl)oxan-2-one
CID 130763736
5-(1-iodoethyl)oxolan-2-one
CID 101198694
(3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate
CID 118546530
(4S,5S)-4-cyclopropyl-5-hydroxy-4-methyloxolan-2-one
CID 131041836
(4R,5R)-4-hydroxy-5-[(1R)-1-iodoethyl]oxolan-2-one
CID 134989575
5-(azidomethyl)-4,4-dimethyloxolan-2-one
CID 151636608
(3R)-3-[(1R)-1-iodoethyl]-1,4-dioxepan-5-one
CID 10084467
(4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-one
CID 101211008
(2R)-2-tert-butyl-6,6-dimethyl-1,3-dioxan-4-one
CID 14114159
(5R)-4-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-one
CID 45103169
(3aR,4S,7aS)-3a,4-dimethyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one
CID 169408899
(4S)-4-propan-2-yloxetan-2-one
CID 11126218

Frequently Asked Questions

What is the IUPAC name of 5-(1-iodoethyl)-4,4-dimethyloxolan-2-one?
The IUPAC name of 5-(1-iodoethyl)-4,4-dimethyloxolan-2-one (CID 71405328) is 5-(1-iodoethyl)-4,4-dimethyloxolan-2-one.
What is the SMILES notation for 5-(1-iodoethyl)-4,4-dimethyloxolan-2-one?
The canonical SMILES for 5-(1-iodoethyl)-4,4-dimethyloxolan-2-one is CC(I)C1OC(=O)CC1(C)C.
What is the InChIKey of 5-(1-iodoethyl)-4,4-dimethyloxolan-2-one?
The InChIKey is XDWUJWULIZXTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13IO2/c1-5(9)7-8(2,3)4-6(10)11-7/h5,7H,4H2,1-3H3.
What are the key properties of 5-(1-iodoethyl)-4,4-dimethyloxolan-2-one?
5-(1-iodoethyl)-4,4-dimethyloxolan-2-one has a molecular weight of 268.09 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-iodoethyl)-4,4-dimethyloxolan-2-one is sourced from PubChem (CID 71405328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).