(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl acetate

C10H10O5 — CID 14545000

IUPAC(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl acetate
SMILESCOC1=CC(=O)C(COC(C)=O)=CC1=O
InChIInChI=1S/C10H10O5/c1-6(11)15-5-7-3-9(13)10(14-2)4-8(7)12/h3-4H,5H2,1-2H3
InChIKeyGFIKHECBMRAKAK-UHFFFAOYSA-N
MW210.19 g/mol
LogP0.16
Rot. Bonds3

About (4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl acetate

(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl acetate (PubChem CID 14545000) has the molecular formula C10H10O5 and a molecular weight of 210.19 g/mol. Its IUPAC name is (4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl acetate.

Molecular Properties

Compound Name(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl acetate
PubChem CID14545000
Molecular FormulaC10H10O5
Molecular Weight210.19 g/mol
Exact Mass210.05
IUPAC Name(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl acetate
SMILESCOC1=CC(=O)C(COC(C)=O)=CC1=O
InChIInChI=1S/C10H10O5/c1-6(11)15-5-7-3-9(13)10(14-2)4-8(7)12/h3-4H,5H2,1-2H3
InChIKeyGFIKHECBMRAKAK-UHFFFAOYSA-N
XLogP0.16
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl acetate?
The IUPAC name of (4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl acetate (CID 14545000) is (4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl acetate.
What is the SMILES notation for (4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl acetate?
The canonical SMILES for (4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl acetate is COC1=CC(=O)C(COC(C)=O)=CC1=O.
What is the InChIKey of (4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl acetate?
The InChIKey is GFIKHECBMRAKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5/c1-6(11)15-5-7-3-9(13)10(14-2)4-8(7)12/h3-4H,5H2,1-2H3.
What are the key properties of (4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl acetate?
(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl acetate has a molecular weight of 210.19 g/mol, XLogP of 0.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl acetate is sourced from PubChem (CID 14545000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).