1-(3,4,6-triacetylcyclohexa-2,4-dien-1-yl)ethanone

C14H16O4 — CID 163919126

IUPAC1-(3,4,6-triacetylcyclohexa-2,4-dien-1-yl)ethanone
SMILESCC(=O)C1=CC(C(C)=O)C(C(C)=O)C=C1C(C)=O
InChIInChI=1S/C14H16O4/c1-7(15)11-5-13(9(3)17)14(10(4)18)6-12(11)8(2)16/h5-6,11-12H,1-4H3
InChIKeyQYWIRWXTZFPDGC-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.44
Rot. Bonds4

About 1-(3,4,6-triacetylcyclohexa-2,4-dien-1-yl)ethanone

1-(3,4,6-triacetylcyclohexa-2,4-dien-1-yl)ethanone (PubChem CID 163919126) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-(3,4,6-triacetylcyclohexa-2,4-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,4,6-triacetylcyclohexa-2,4-dien-1-yl)ethanone
PubChem CID163919126
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name1-(3,4,6-triacetylcyclohexa-2,4-dien-1-yl)ethanone
SMILESCC(=O)C1=CC(C(C)=O)C(C(C)=O)C=C1C(C)=O
InChIInChI=1S/C14H16O4/c1-7(15)11-5-13(9(3)17)14(10(4)18)6-12(11)8(2)16/h5-6,11-12H,1-4H3
InChIKeyQYWIRWXTZFPDGC-UHFFFAOYSA-N
XLogP1.44
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 ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R,4S)-4-acetylcyclobut-2-en-1-yl]ethanone
CID 45085524
1-(3,6-difluorocyclohexa-2,4-dien-1-yl)ethanone
CID 163586256
cyclohexa-2,6-diene-1,2,4,5-tetracarbonyl chloride
CID 129057761
1-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)ethanone
CID 130038054
1-(4-ethyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanone
CID 142224462
ethane;1-(4-methylsulfanyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanone
CID 142276351
ethane;1-(4-ethyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanone
CID 142224461
1-(6-ethyl-3-methylcyclohexa-2,4-dien-1-yl)ethanone
CID 146332066
3-acetyl-2-methyl-2,3-dihydropyridine-5-carbonitrile
CID 138579394
1-(6-acetyl-2,5-dimethylcyclohex-3-en-1-yl)ethanone
CID 59435106
1-[(2R,5S)-2,3,4,5-tetramethylcyclopent-3-en-1-yl]ethanone
CID 59930804
1-[(2R,3S)-2,3-diphenylcyclopropyl]ethanone
CID 101070996

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,6-triacetylcyclohexa-2,4-dien-1-yl)ethanone?
The IUPAC name of 1-(3,4,6-triacetylcyclohexa-2,4-dien-1-yl)ethanone (CID 163919126) is 1-(3,4,6-triacetylcyclohexa-2,4-dien-1-yl)ethanone.
What is the SMILES notation for 1-(3,4,6-triacetylcyclohexa-2,4-dien-1-yl)ethanone?
The canonical SMILES for 1-(3,4,6-triacetylcyclohexa-2,4-dien-1-yl)ethanone is CC(=O)C1=CC(C(C)=O)C(C(C)=O)C=C1C(C)=O.
What is the InChIKey of 1-(3,4,6-triacetylcyclohexa-2,4-dien-1-yl)ethanone?
The InChIKey is QYWIRWXTZFPDGC-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/h5-6,11-12H,1-4H3.
What are the key properties of 1-(3,4,6-triacetylcyclohexa-2,4-dien-1-yl)ethanone?
1-(3,4,6-triacetylcyclohexa-2,4-dien-1-yl)ethanone has a molecular weight of 248.28 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,6-triacetylcyclohexa-2,4-dien-1-yl)ethanone is sourced from PubChem (CID 163919126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).