3-acetyloxypentyl acetate

C9H16O4 — CID 88853544

IUPAC3-acetyloxypentyl acetate
SMILESCCC(CCOC(C)=O)OC(C)=O
InChIInChI=1S/C9H16O4/c1-4-9(13-8(3)11)5-6-12-7(2)10/h9H,4-6H2,1-3H3
InChIKeyRYQHYTNWPNQMGM-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.28
Rot. Bonds5

About 3-acetyloxypentyl acetate

3-acetyloxypentyl acetate (PubChem CID 88853544) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 3-acetyloxypentyl acetate.

Molecular Properties

Compound Name3-acetyloxypentyl acetate
PubChem CID88853544
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name3-acetyloxypentyl acetate
SMILESCCC(CCOC(C)=O)OC(C)=O
InChIInChI=1S/C9H16O4/c1-4-9(13-8(3)11)5-6-12-7(2)10/h9H,4-6H2,1-3H3
InChIKeyRYQHYTNWPNQMGM-UHFFFAOYSA-N
XLogP1.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-acetyloxypentyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxypentyl acetate?
The IUPAC name of 3-acetyloxypentyl acetate (CID 88853544) is 3-acetyloxypentyl acetate.
What is the SMILES notation for 3-acetyloxypentyl acetate?
The canonical SMILES for 3-acetyloxypentyl acetate is CCC(CCOC(C)=O)OC(C)=O.
What is the InChIKey of 3-acetyloxypentyl acetate?
The InChIKey is RYQHYTNWPNQMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-4-9(13-8(3)11)5-6-12-7(2)10/h9H,4-6H2,1-3H3.
What are the key properties of 3-acetyloxypentyl acetate?
3-acetyloxypentyl acetate has a molecular weight of 188.22 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxypentyl acetate is sourced from PubChem (CID 88853544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).