(5-heptyloxolan-2-yl) acetate

C13H24O3 — CID 10585452

IUPAC(5-heptyloxolan-2-yl) acetate
SMILESCCCCCCCC1CCC(OC(C)=O)O1
InChIInChI=1S/C13H24O3/c1-3-4-5-6-7-8-12-9-10-13(16-12)15-11(2)14/h12-13H,3-10H2,1-2H3
InChIKeyYKINSDYOTSLTKX-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.42
Rot. Bonds7

About (5-heptyloxolan-2-yl) acetate

(5-heptyloxolan-2-yl) acetate (PubChem CID 10585452) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is (5-heptyloxolan-2-yl) acetate.

Molecular Properties

Compound Name(5-heptyloxolan-2-yl) acetate
PubChem CID10585452
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name(5-heptyloxolan-2-yl) acetate
SMILESCCCCCCCC1CCC(OC(C)=O)O1
InChIInChI=1S/C13H24O3/c1-3-4-5-6-7-8-12-9-10-13(16-12)15-11(2)14/h12-13H,3-10H2,1-2H3
InChIKeyYKINSDYOTSLTKX-UHFFFAOYSA-N
XLogP3.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Nonanediol, diacetate
CID 162000
(5-Hexyldioxolan-3-yl) acetate
CID 155147300
1,1-Diacetoxydecane
CID 11345932
2-(Octyloxy)oxolane
CID 12502115
2-Ethoxy-5-pentyl-tetrahydrofuran
CID 85624940
(2s,10s)-Diacetoxyundecane
CID 87671199
Tetrahydro-2-furanpropanol acetate
CID 10631027
[(2R)-5-ethyl-3-fluorooxolan-2-yl] acetate
CID 59927521
[(2R,5S)-5-ethyl-3-fluorooxolan-2-yl] acetate
CID 89639297
[(2S,5R)-5-ethyl-3-fluorooxolan-2-yl] acetate
CID 89639303
(4-Fluoro-5-propyloxolan-2-yl) acetate
CID 156747468
2-Pentoxy-5-pentyloxolane
CID 85624942

Frequently Asked Questions

What is the IUPAC name of (5-heptyloxolan-2-yl) acetate?
The IUPAC name of (5-heptyloxolan-2-yl) acetate (CID 10585452) is (5-heptyloxolan-2-yl) acetate.
What is the SMILES notation for (5-heptyloxolan-2-yl) acetate?
The canonical SMILES for (5-heptyloxolan-2-yl) acetate is CCCCCCCC1CCC(OC(C)=O)O1.
What is the InChIKey of (5-heptyloxolan-2-yl) acetate?
The InChIKey is YKINSDYOTSLTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-3-4-5-6-7-8-12-9-10-13(16-12)15-11(2)14/h12-13H,3-10H2,1-2H3.
What are the key properties of (5-heptyloxolan-2-yl) acetate?
(5-heptyloxolan-2-yl) acetate has a molecular weight of 228.33 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-heptyloxolan-2-yl) acetate is sourced from PubChem (CID 10585452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).