[2-methoxy-5-methyl-6-oxo-1-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] acetate

C13H16O5 — CID 102212784

IUPAC[2-methoxy-5-methyl-6-oxo-1-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] acetate
SMILESCOC1=CC=C(C)C(=O)C1(CC(C)=O)OC(C)=O
InChIInChI=1S/C13H16O5/c1-8-5-6-11(17-4)13(12(8)16,7-9(2)14)18-10(3)15/h5-6H,7H2,1-4H3
InChIKeyACLYNXCSVHDQKC-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.33
Rot. Bonds4

About [2-methoxy-5-methyl-6-oxo-1-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] acetate

[2-methoxy-5-methyl-6-oxo-1-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] acetate (PubChem CID 102212784) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is [2-methoxy-5-methyl-6-oxo-1-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[2-methoxy-5-methyl-6-oxo-1-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] acetate
PubChem CID102212784
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name[2-methoxy-5-methyl-6-oxo-1-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] acetate
SMILESCOC1=CC=C(C)C(=O)C1(CC(C)=O)OC(C)=O
InChIInChI=1S/C13H16O5/c1-8-5-6-11(17-4)13(12(8)16,7-9(2)14)18-10(3)15/h5-6H,7H2,1-4H3
InChIKeyACLYNXCSVHDQKC-UHFFFAOYSA-N
XLogP1.33
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 ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Chrysodine
CID 6450305
Aspersclerotiorone A
CID 139590802
Aspersclerotiorone B
CID 139590803
Phomopsone B
CID 156582437
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CID 16745661
methyl 2,4-dimethyl-3-oxo-5-[(E)-pent-2-en-2-yl]furan-2-carboxylate
CID 132487777
(5S,9S)-4-methoxy-9-methyl-1-oxaspiro[4.5]deca-3,7-diene-2,6-dione
CID 135040962
[(7S)-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate
CID 169491863
[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] propanoate
CID 16759496
Methyl 7,9-ditert-butyl-3,10-dimethoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate
CID 10572593
Methyl 9-tert-butyl-3-methoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate
CID 10852161
(2,4-Dimethoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) 2-methylbutanoate
CID 11000498

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-methyl-6-oxo-1-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] acetate?
The IUPAC name of [2-methoxy-5-methyl-6-oxo-1-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] acetate (CID 102212784) is [2-methoxy-5-methyl-6-oxo-1-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] acetate.
What is the SMILES notation for [2-methoxy-5-methyl-6-oxo-1-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] acetate?
The canonical SMILES for [2-methoxy-5-methyl-6-oxo-1-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] acetate is COC1=CC=C(C)C(=O)C1(CC(C)=O)OC(C)=O.
What is the InChIKey of [2-methoxy-5-methyl-6-oxo-1-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] acetate?
The InChIKey is ACLYNXCSVHDQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-8-5-6-11(17-4)13(12(8)16,7-9(2)14)18-10(3)15/h5-6H,7H2,1-4H3.
What are the key properties of [2-methoxy-5-methyl-6-oxo-1-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] acetate?
[2-methoxy-5-methyl-6-oxo-1-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] acetate has a molecular weight of 252.27 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-methyl-6-oxo-1-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] acetate is sourced from PubChem (CID 102212784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).