(4-formyl-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate

C10H10O5 — CID 131856943

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

About (4-formyl-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate

(4-formyl-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate (PubChem CID 131856943) has the molecular formula C10H10O5 and a molecular weight of 210.19 g/mol. Its IUPAC name is (4-formyl-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(4-formyl-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate
PubChem CID131856943
Molecular FormulaC10H10O5
Molecular Weight210.19 g/mol
Exact Mass210.05
IUPAC Name(4-formyl-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCOC1(OC(C)=O)C=CC(C=O)=CC1=O
InChIInChI=1S/C10H10O5/c1-7(12)15-10(14-2)4-3-8(6-11)5-9(10)13/h3-6H,1-2H3
InChIKeyNUFATPXLYKVJRC-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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 130031634
N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)acetamide
CID 10856763
(5-methoxy-2,6-dioxopyrimidin-5-yl) acetate
CID 175512116
4-hydroxy-3,4-dimethoxycyclohexa-1,5-diene-1-carbaldehyde
CID 86650355
[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate;[(1R)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 139122662
3-(hydroxymethyl)-4,4-dimethoxycyclohexa-2,5-dien-1-one
CID 10261791
[1,2-dimethoxy-4-[(Z)-prop-1-enyl]cyclohexa-2,5-dien-1-yl] acetate
CID 155059235
2-bromo-3-fluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one
CID 125485506
cyclohexa-2,5-diene-1,4-dione;methoxymethane
CID 66691489
(3-chloro-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 57494089
1-acetyloxy-4-(2-phenylethenyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 70447229
6-methoxy-4-methyl-6-prop-2-enoxycyclohexa-2,4-dien-1-one
CID 100982195

Frequently Asked Questions

What is the IUPAC name of (4-formyl-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (4-formyl-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate (CID 131856943) is (4-formyl-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (4-formyl-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (4-formyl-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate is COC1(OC(C)=O)C=CC(C=O)=CC1=O.
What is the InChIKey of (4-formyl-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is NUFATPXLYKVJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5/c1-7(12)15-10(14-2)4-3-8(6-11)5-9(10)13/h3-6H,1-2H3.
What are the key properties of (4-formyl-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate?
(4-formyl-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl) 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-formyl-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 131856943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).