(1-acetyloxy-6-oxo-2-propylcyclohexa-2,4-dien-1-yl) acetate

C13H16O5 — CID 70534936

IUPAC(1-acetyloxy-6-oxo-2-propylcyclohexa-2,4-dien-1-yl) acetate
SMILESCCCC1=CC=CC(=O)C1(OC(C)=O)OC(C)=O
InChIInChI=1S/C13H16O5/c1-4-6-11-7-5-8-12(16)13(11,17-9(2)14)18-10(3)15/h5,7-8H,4,6H2,1-3H3
InChIKeyPSJZQPYTGJYGFP-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.67
Rot. Bonds4

About (1-acetyloxy-6-oxo-2-propylcyclohexa-2,4-dien-1-yl) acetate

(1-acetyloxy-6-oxo-2-propylcyclohexa-2,4-dien-1-yl) acetate (PubChem CID 70534936) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is (1-acetyloxy-6-oxo-2-propylcyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(1-acetyloxy-6-oxo-2-propylcyclohexa-2,4-dien-1-yl) acetate
PubChem CID70534936
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name(1-acetyloxy-6-oxo-2-propylcyclohexa-2,4-dien-1-yl) acetate
SMILESCCCC1=CC=CC(=O)C1(OC(C)=O)OC(C)=O
InChIInChI=1S/C13H16O5/c1-4-6-11-7-5-8-12(16)13(11,17-9(2)14)18-10(3)15/h5,7-8H,4,6H2,1-3H3
InChIKeyPSJZQPYTGJYGFP-UHFFFAOYSA-N
XLogP1.67
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-6-oxo-2-propylcyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (1-acetyloxy-6-oxo-2-propylcyclohexa-2,4-dien-1-yl) acetate (CID 70534936) is (1-acetyloxy-6-oxo-2-propylcyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (1-acetyloxy-6-oxo-2-propylcyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (1-acetyloxy-6-oxo-2-propylcyclohexa-2,4-dien-1-yl) acetate is CCCC1=CC=CC(=O)C1(OC(C)=O)OC(C)=O.
What is the InChIKey of (1-acetyloxy-6-oxo-2-propylcyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is PSJZQPYTGJYGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-4-6-11-7-5-8-12(16)13(11,17-9(2)14)18-10(3)15/h5,7-8H,4,6H2,1-3H3.
What are the key properties of (1-acetyloxy-6-oxo-2-propylcyclohexa-2,4-dien-1-yl) acetate?
(1-acetyloxy-6-oxo-2-propylcyclohexa-2,4-dien-1-yl) acetate has a molecular weight of 252.27 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-6-oxo-2-propylcyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 70534936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).