(5-butyl-4-iodo-3-methyl-2,5-dihydrofuran-2-yl) acetate

C11H17IO3 — CID 102165951

IUPAC(5-butyl-4-iodo-3-methyl-2,5-dihydrofuran-2-yl) acetate
SMILESCCCCC1OC(OC(C)=O)C(C)=C1I
InChIInChI=1S/C11H17IO3/c1-4-5-6-9-10(12)7(2)11(15-9)14-8(3)13/h9,11H,4-6H2,1-3H3
InChIKeyRGULRPMMEJWZEA-UHFFFAOYSA-N
MW324.16 g/mol
LogP3.17
Rot. Bonds4

About (5-butyl-4-iodo-3-methyl-2,5-dihydrofuran-2-yl) acetate

(5-butyl-4-iodo-3-methyl-2,5-dihydrofuran-2-yl) acetate (PubChem CID 102165951) has the molecular formula C11H17IO3 and a molecular weight of 324.16 g/mol. Its IUPAC name is (5-butyl-4-iodo-3-methyl-2,5-dihydrofuran-2-yl) acetate.

Molecular Properties

Compound Name(5-butyl-4-iodo-3-methyl-2,5-dihydrofuran-2-yl) acetate
PubChem CID102165951
Molecular FormulaC11H17IO3
Molecular Weight324.16 g/mol
Exact Mass324.02
IUPAC Name(5-butyl-4-iodo-3-methyl-2,5-dihydrofuran-2-yl) acetate
SMILESCCCCC1OC(OC(C)=O)C(C)=C1I
InChIInChI=1S/C11H17IO3/c1-4-5-6-9-10(12)7(2)11(15-9)14-8(3)13/h9,11H,4-6H2,1-3H3
InChIKeyRGULRPMMEJWZEA-UHFFFAOYSA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.16
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-2-butyl-6-methoxyoxan-3-yl] acetate
CID 102301482
[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-butyl-6-methoxyoxan-3-yl] acetate
CID 10914962
ethyl (1S,3R,5S,6S)-3-butyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylate
CID 56850176
[(1R,2S,6S)-2-butyl-6-hydroxycyclohexyl] acetate
CID 10420794
3-butyloxiran-2-one
CID 18762090
[(1S,3S)-3-butyl-2-oxocyclohexyl] acetate
CID 71394316
[(2R,6R)-6-acetyloxy-4-methyl-5-oxo-2H-pyran-2-yl] acetate
CID 90475426
[(3S,5R)-5-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl] acetate
CID 126585094
CID 163810914
CID 163810914
[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl] acetate
CID 70424694
[(3R,4S,6S)-3,5-diacetyloxy-6-(3-acetyloxy-5-methylphenoxy)-4-butyloxan-2-yl]methyl acetate
CID 59415716
ethyl acetate;decakis(hexane)
CID 173035239

Frequently Asked Questions

What is the IUPAC name of (5-butyl-4-iodo-3-methyl-2,5-dihydrofuran-2-yl) acetate?
The IUPAC name of (5-butyl-4-iodo-3-methyl-2,5-dihydrofuran-2-yl) acetate (CID 102165951) is (5-butyl-4-iodo-3-methyl-2,5-dihydrofuran-2-yl) acetate.
What is the SMILES notation for (5-butyl-4-iodo-3-methyl-2,5-dihydrofuran-2-yl) acetate?
The canonical SMILES for (5-butyl-4-iodo-3-methyl-2,5-dihydrofuran-2-yl) acetate is CCCCC1OC(OC(C)=O)C(C)=C1I.
What is the InChIKey of (5-butyl-4-iodo-3-methyl-2,5-dihydrofuran-2-yl) acetate?
The InChIKey is RGULRPMMEJWZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IO3/c1-4-5-6-9-10(12)7(2)11(15-9)14-8(3)13/h9,11H,4-6H2,1-3H3.
What are the key properties of (5-butyl-4-iodo-3-methyl-2,5-dihydrofuran-2-yl) acetate?
(5-butyl-4-iodo-3-methyl-2,5-dihydrofuran-2-yl) acetate has a molecular weight of 324.16 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-butyl-4-iodo-3-methyl-2,5-dihydrofuran-2-yl) acetate is sourced from PubChem (CID 102165951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).