[(2R)-2-heptyl-5-oxo-2H-furan-3-yl] acetate

C13H20O4 — CID 102186229

IUPAC[(2R)-2-heptyl-5-oxo-2H-furan-3-yl] acetate
SMILESCCCCCCC[C@H]1OC(=O)C=C1OC(C)=O
InChIInChI=1S/C13H20O4/c1-3-4-5-6-7-8-11-12(16-10(2)14)9-13(15)17-11/h9,11H,3-8H2,1-2H3/t11-/m1/s1
InChIKeyBDUUIRCOCILMJO-LLVKDONJSA-N
MW240.30 g/mol
LogP2.72
Rot. Bonds7

About [(2R)-2-heptyl-5-oxo-2H-furan-3-yl] acetate

[(2R)-2-heptyl-5-oxo-2H-furan-3-yl] acetate (PubChem CID 102186229) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is [(2R)-2-heptyl-5-oxo-2H-furan-3-yl] acetate.

Molecular Properties

Compound Name[(2R)-2-heptyl-5-oxo-2H-furan-3-yl] acetate
PubChem CID102186229
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name[(2R)-2-heptyl-5-oxo-2H-furan-3-yl] acetate
SMILESCCCCCCC[C@H]1OC(=O)C=C1OC(C)=O
InChIInChI=1S/C13H20O4/c1-3-4-5-6-7-8-11-12(16-10(2)14)9-13(15)17-11/h9,11H,3-8H2,1-2H3/t11-/m1/s1
InChIKeyBDUUIRCOCILMJO-LLVKDONJSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-hexylfuran-2(5H)-one
CID 102833
5-Octyl-2(5H)-furanone
CID 86623
Hpo-daee
CID 132520359
4-Methoxy-6-nonylpyran-2-one
CID 44264720
6-Heptyl-4-methoxypyran-2-one
CID 44264738
2(5H)-Furanone, 5-heptyl-
CID 11041360
2(5H)Furanone, 4-hydroxy-5-octyl-
CID 54676474
(R)-5-Tridecylfuran-2(5H)-one
CID 10423057
(2R)-2-nonyl-2H-furan-5-one
CID 129383800
[(4S,10E,12aR)-3-acetyloxy-6,10-dimethyl-2-oxo-5,9,12,12a-tetrahydro-4H-cycloundeca[b]furan-4-yl] acetate
CID 163050267
(2S)-3-methoxy-2-(2-oxohexyl)-2H-furan-5-one
CID 163099412
(R)-5-Octylfuran-2(5H)-one
CID 6917480

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-heptyl-5-oxo-2H-furan-3-yl] acetate?
The IUPAC name of [(2R)-2-heptyl-5-oxo-2H-furan-3-yl] acetate (CID 102186229) is [(2R)-2-heptyl-5-oxo-2H-furan-3-yl] acetate.
What is the SMILES notation for [(2R)-2-heptyl-5-oxo-2H-furan-3-yl] acetate?
The canonical SMILES for [(2R)-2-heptyl-5-oxo-2H-furan-3-yl] acetate is CCCCCCC[C@H]1OC(=O)C=C1OC(C)=O.
What is the InChIKey of [(2R)-2-heptyl-5-oxo-2H-furan-3-yl] acetate?
The InChIKey is BDUUIRCOCILMJO-LLVKDONJSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-4-5-6-7-8-11-12(16-10(2)14)9-13(15)17-11/h9,11H,3-8H2,1-2H3/t11-/m1/s1.
What are the key properties of [(2R)-2-heptyl-5-oxo-2H-furan-3-yl] acetate?
[(2R)-2-heptyl-5-oxo-2H-furan-3-yl] acetate has a molecular weight of 240.30 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-heptyl-5-oxo-2H-furan-3-yl] acetate is sourced from PubChem (CID 102186229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).