(5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate

C9H10O3 — CID 141047783

IUPAC(5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1C=CC=C(C)C1=O
InChIInChI=1S/C9H10O3/c1-6-4-3-5-8(9(6)11)12-7(2)10/h3-5,8H,1-2H3
InChIKeyLLULLNSVFGYJNO-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.00
Rot. Bonds1

About (5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate

(5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (PubChem CID 141047783) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is (5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
PubChem CID141047783
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name(5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1C=CC=C(C)C1=O
InChIInChI=1S/C9H10O3/c1-6-4-3-5-8(9(6)11)12-7(2)10/h3-5,8H,1-2H3
InChIKeyLLULLNSVFGYJNO-UHFFFAOYSA-N
XLogP1.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4E,10E,14Z,16E)-4,14-dimethyl-12,18-dioxo-1,7-dioxacyclooctadeca-4,10,14,16-tetraene-2-carbaldehyde
CID 71535164
(2R,4E,10E,14Z,16E)-4,14-dimethyl-12,18-dioxo-1,7-dioxacyclooctadeca-4,10,14,16-tetraene-2-carbaldehyde
CID 145963663
4-[(Z)-hex-1-enyl]-2-methyl-2H-furan-5-one
CID 67201435
5-methylidene-6-[(E)-pent-1-enyl]pyran-2-one
CID 25187961
5-methylidene-6-[(1E,3E)-penta-1,3-dienyl]pyran-2-one
CID 25187964
[(1S,3E,8E)-9-methyl-5-methylidene-2-propan-2-ylidenecyclodeca-3,8-dien-1-yl] (Z)-2-methylbut-2-enoate
CID 162955527
1,3,5-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 12351073
(2R)-2-but-3-enyl-4-[(E)-prop-1-enyl]-2H-furan-5-one
CID 10241367
(1,4,5-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 12169750
Ethyl 6-ethyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate
CID 15093090
6-Acetoxy-6-methyl-2,4-cyclohexadienone
CID 10583181
1,5-Dimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 12351074

Frequently Asked Questions

What is the IUPAC name of (5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (CID 141047783) is (5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is CC(=O)OC1C=CC=C(C)C1=O.
What is the InChIKey of (5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is LLULLNSVFGYJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-6-4-3-5-8(9(6)11)12-7(2)10/h3-5,8H,1-2H3.
What are the key properties of (5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
(5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate has a molecular weight of 166.18 g/mol, XLogP of 1.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 141047783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).