(5-hexyldioxolan-3-yl) acetate

C11H20O4 — CID 155147300

IUPAC(5-hexyldioxolan-3-yl) acetate
SMILESCCCCCCC1CC(OC(C)=O)OO1
InChIInChI=1S/C11H20O4/c1-3-4-5-6-7-10-8-11(15-14-10)13-9(2)12/h10-11H,3-8H2,1-2H3
InChIKeyAHIBLDIWIBHZPQ-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.57
Rot. Bonds6

About (5-hexyldioxolan-3-yl) acetate

(5-hexyldioxolan-3-yl) acetate (PubChem CID 155147300) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is (5-hexyldioxolan-3-yl) acetate.

Molecular Properties

Compound Name(5-hexyldioxolan-3-yl) acetate
PubChem CID155147300
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name(5-hexyldioxolan-3-yl) acetate
SMILESCCCCCCC1CC(OC(C)=O)OO1
InChIInChI=1S/C11H20O4/c1-3-4-5-6-7-10-8-11(15-14-10)13-9(2)12/h10-11H,3-8H2,1-2H3
InChIKeyAHIBLDIWIBHZPQ-UHFFFAOYSA-N
XLogP2.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-hexyldioxolan-3-yl) acetate?
The IUPAC name of (5-hexyldioxolan-3-yl) acetate (CID 155147300) is (5-hexyldioxolan-3-yl) acetate.
What is the SMILES notation for (5-hexyldioxolan-3-yl) acetate?
The canonical SMILES for (5-hexyldioxolan-3-yl) acetate is CCCCCCC1CC(OC(C)=O)OO1.
What is the InChIKey of (5-hexyldioxolan-3-yl) acetate?
The InChIKey is AHIBLDIWIBHZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-3-4-5-6-7-10-8-11(15-14-10)13-9(2)12/h10-11H,3-8H2,1-2H3.
What are the key properties of (5-hexyldioxolan-3-yl) acetate?
(5-hexyldioxolan-3-yl) acetate has a molecular weight of 216.28 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hexyldioxolan-3-yl) acetate is sourced from PubChem (CID 155147300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).