(1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate

C10H12O3 — CID 101289896

IUPAC(1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(C)C=C(C)C=CC1=O
InChIInChI=1S/C10H12O3/c1-7-4-5-9(12)10(3,6-7)13-8(2)11/h4-6H,1-3H3
InChIKeyPPWCHXGMDZVEST-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.39
Rot. Bonds1

About (1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate

(1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (PubChem CID 101289896) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
PubChem CID101289896
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(C)C=C(C)C=CC1=O
InChIInChI=1S/C10H12O3/c1-7-4-5-9(12)10(3,6-7)13-8(2)11/h4-6H,1-3H3
InChIKeyPPWCHXGMDZVEST-UHFFFAOYSA-N
XLogP1.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-Acetyl-3-methylpyran-2-one
CID 10080571
(5E)-5-ethylidene-3,6,6-trimethylpyran-2-one
CID 14606175
5-Ethylidene-3,6,6-trimethylpyran-2-one
CID 162968355
7-Oxocyclohepta-1,3,5-trien-1-YL 2-methylprop-2-enoate
CID 207386
1,3,5-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 12351073
(1,4,5-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 12169750
(1,2,5-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 12169751
Tert-butyl 5-oxocyclohepta-1,3,6-triene-1-carboxylate
CID 15093080
Tert-butyl 4-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate
CID 15642661
(4-Tert-butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 85934702
6-Acetoxy-6-methyl-2,4-cyclohexadienone
CID 10583181
6,6-Dimethoxy-4-prop-2-enylcyclohexa-2,4-dien-1-one
CID 11052517

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (CID 101289896) is (1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is CC(=O)OC1(C)C=C(C)C=CC1=O.
What is the InChIKey of (1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is PPWCHXGMDZVEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-7-4-5-9(12)10(3,6-7)13-8(2)11/h4-6H,1-3H3.
What are the key properties of (1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
(1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate has a molecular weight of 180.20 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 101289896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).