1-(2,4,5-triacetylcyclohexa-1,4-dien-1-yl)ethanone

C14H16O4 — CID 163569434

IUPAC1-(2,4,5-triacetylcyclohexa-1,4-dien-1-yl)ethanone
SMILESCC(=O)C1=C(C(C)=O)CC(C(C)=O)=C(C(C)=O)C1
InChIInChI=1S/C14H16O4/c1-7(15)11-5-13(9(3)17)14(10(4)18)6-12(11)8(2)16/h5-6H2,1-4H3
InChIKeyFXZYNEIKDPRSAN-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.73
Rot. Bonds4

About 1-(2,4,5-triacetylcyclohexa-1,4-dien-1-yl)ethanone

1-(2,4,5-triacetylcyclohexa-1,4-dien-1-yl)ethanone (PubChem CID 163569434) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-(2,4,5-triacetylcyclohexa-1,4-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,4,5-triacetylcyclohexa-1,4-dien-1-yl)ethanone
PubChem CID163569434
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name1-(2,4,5-triacetylcyclohexa-1,4-dien-1-yl)ethanone
SMILESCC(=O)C1=C(C(C)=O)CC(C(C)=O)=C(C(C)=O)C1
InChIInChI=1S/C14H16O4/c1-7(15)11-5-13(9(3)17)14(10(4)18)6-12(11)8(2)16/h5-6H2,1-4H3
InChIKeyFXZYNEIKDPRSAN-UHFFFAOYSA-N
XLogP1.73
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4,5-triacetylcyclohexa-1,4-dien-1-yl)ethanone?
The IUPAC name of 1-(2,4,5-triacetylcyclohexa-1,4-dien-1-yl)ethanone (CID 163569434) is 1-(2,4,5-triacetylcyclohexa-1,4-dien-1-yl)ethanone.
What is the SMILES notation for 1-(2,4,5-triacetylcyclohexa-1,4-dien-1-yl)ethanone?
The canonical SMILES for 1-(2,4,5-triacetylcyclohexa-1,4-dien-1-yl)ethanone is CC(=O)C1=C(C(C)=O)CC(C(C)=O)=C(C(C)=O)C1.
What is the InChIKey of 1-(2,4,5-triacetylcyclohexa-1,4-dien-1-yl)ethanone?
The InChIKey is FXZYNEIKDPRSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-7(15)11-5-13(9(3)17)14(10(4)18)6-12(11)8(2)16/h5-6H2,1-4H3.
What are the key properties of 1-(2,4,5-triacetylcyclohexa-1,4-dien-1-yl)ethanone?
1-(2,4,5-triacetylcyclohexa-1,4-dien-1-yl)ethanone has a molecular weight of 248.28 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,5-triacetylcyclohexa-1,4-dien-1-yl)ethanone is sourced from PubChem (CID 163569434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).