[(2S,5S)-5-(iodomethyl)oxolan-2-yl]methyl pentanoate

C11H19IO3 — CID 118183523

IUPAC[(2S,5S)-5-(iodomethyl)oxolan-2-yl]methyl pentanoate
SMILESCCCCC(=O)OC[C@@H]1CC[C@@H](CI)O1
InChIInChI=1S/C11H19IO3/c1-2-3-4-11(13)14-8-10-6-5-9(7-12)15-10/h9-10H,2-8H2,1H3/t9-,10-/m0/s1
InChIKeyNRBOVXIKWPFQME-UWVGGRQHSA-N
MW326.17 g/mol
LogP2.70
Rot. Bonds6

About [(2S,5S)-5-(iodomethyl)oxolan-2-yl]methyl pentanoate

[(2S,5S)-5-(iodomethyl)oxolan-2-yl]methyl pentanoate (PubChem CID 118183523) has the molecular formula C11H19IO3 and a molecular weight of 326.17 g/mol. Its IUPAC name is [(2S,5S)-5-(iodomethyl)oxolan-2-yl]methyl pentanoate.

Molecular Properties

Compound Name[(2S,5S)-5-(iodomethyl)oxolan-2-yl]methyl pentanoate
PubChem CID118183523
Molecular FormulaC11H19IO3
Molecular Weight326.17 g/mol
Exact Mass326.04
IUPAC Name[(2S,5S)-5-(iodomethyl)oxolan-2-yl]methyl pentanoate
SMILESCCCCC(=O)OC[C@@H]1CC[C@@H](CI)O1
InChIInChI=1S/C11H19IO3/c1-2-3-4-11(13)14-8-10-6-5-9(7-12)15-10/h9-10H,2-8H2,1H3/t9-,10-/m0/s1
InChIKeyNRBOVXIKWPFQME-UWVGGRQHSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 52.70
H-Bond Donors ≤ 50
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,5R)-5-(hydroxymethyl)oxolan-2-yl]methyl butanoate
CID 118169205
(5-tridecyloxolan-2-yl)methyl 5-chloropentanoate
CID 14326609
[4-(pentanoyloxymethyl)cyclohexyl]methyl pentanoate
CID 101298142
[6-(hydroxymethyl)-1,4-dioxan-2-yl]methyl dodecanoate
CID 101106650
(5-butanoyloxyoxolan-2-yl)methyl butanoate
CID 144971535
[4-(pentanoyloxymethyl)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl pentanoate
CID 59735654
[4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298146
ethyl (2S,5R)-5-(iodomethyl)oxolane-2-carboxylate
CID 15425786
[3-(sulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl pentanoate
CID 57238573
[(2S,5S)-5-[[2-(dimethylamino)acetyl]oxymethyl]oxolan-2-yl] tetradecanoate
CID 165379570
[5-(3-carbamoyl-4H-pyridin-1-yl)oxolan-2-yl]methyl pentanoate
CID 145371946
oxetan-2-ylmethyl butanoate
CID 150335397

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-(iodomethyl)oxolan-2-yl]methyl pentanoate?
The IUPAC name of [(2S,5S)-5-(iodomethyl)oxolan-2-yl]methyl pentanoate (CID 118183523) is [(2S,5S)-5-(iodomethyl)oxolan-2-yl]methyl pentanoate.
What is the SMILES notation for [(2S,5S)-5-(iodomethyl)oxolan-2-yl]methyl pentanoate?
The canonical SMILES for [(2S,5S)-5-(iodomethyl)oxolan-2-yl]methyl pentanoate is CCCCC(=O)OC[C@@H]1CC[C@@H](CI)O1.
What is the InChIKey of [(2S,5S)-5-(iodomethyl)oxolan-2-yl]methyl pentanoate?
The InChIKey is NRBOVXIKWPFQME-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H19IO3/c1-2-3-4-11(13)14-8-10-6-5-9(7-12)15-10/h9-10H,2-8H2,1H3/t9-,10-/m0/s1.
What are the key properties of [(2S,5S)-5-(iodomethyl)oxolan-2-yl]methyl pentanoate?
[(2S,5S)-5-(iodomethyl)oxolan-2-yl]methyl pentanoate has a molecular weight of 326.17 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-5-(iodomethyl)oxolan-2-yl]methyl pentanoate is sourced from PubChem (CID 118183523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).