ethyl 2-(1-hydroxy-2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)acetate

C12H16O4 — CID 45093815

IUPACethyl 2-(1-hydroxy-2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)acetate
SMILESCCOC(=O)CC1(O)C=C(C)C(=O)C=C1C
InChIInChI=1S/C12H16O4/c1-4-16-11(14)7-12(15)6-8(2)10(13)5-9(12)3/h5-6,15H,4,7H2,1-3H3
InChIKeyGFQVJFOUUSEOGQ-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.15
Rot. Bonds3

About ethyl 2-(1-hydroxy-2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)acetate

ethyl 2-(1-hydroxy-2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)acetate (PubChem CID 45093815) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl 2-(1-hydroxy-2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1-hydroxy-2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)acetate
PubChem CID45093815
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Nameethyl 2-(1-hydroxy-2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)acetate
SMILESCCOC(=O)CC1(O)C=C(C)C(=O)C=C1C
InChIInChI=1S/C12H16O4/c1-4-16-11(14)7-12(15)6-8(2)10(13)5-9(12)3/h5-6,15H,4,7H2,1-3H3
InChIKeyGFQVJFOUUSEOGQ-UHFFFAOYSA-N
XLogP1.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-hydroxy-2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)acetate?
The IUPAC name of ethyl 2-(1-hydroxy-2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)acetate (CID 45093815) is ethyl 2-(1-hydroxy-2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)acetate.
What is the SMILES notation for ethyl 2-(1-hydroxy-2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)acetate?
The canonical SMILES for ethyl 2-(1-hydroxy-2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)acetate is CCOC(=O)CC1(O)C=C(C)C(=O)C=C1C.
What is the InChIKey of ethyl 2-(1-hydroxy-2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)acetate?
The InChIKey is GFQVJFOUUSEOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-4-16-11(14)7-12(15)6-8(2)10(13)5-9(12)3/h5-6,15H,4,7H2,1-3H3.
What are the key properties of ethyl 2-(1-hydroxy-2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)acetate?
ethyl 2-(1-hydroxy-2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)acetate has a molecular weight of 224.26 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-hydroxy-2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)acetate is sourced from PubChem (CID 45093815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).