methyl 2-cyclohexa-1,4-dien-1-yl-2-oxoacetate

C9H10O3 — CID 90698018

IUPACmethyl 2-cyclohexa-1,4-dien-1-yl-2-oxoacetate
SMILESCOC(=O)C(=O)C1=CCC=CC1
InChIInChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-3,6H,4-5H2,1H3
InChIKeyJEPSOTUKZPDUGF-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.00
Rot. Bonds2

About methyl 2-cyclohexa-1,4-dien-1-yl-2-oxoacetate

methyl 2-cyclohexa-1,4-dien-1-yl-2-oxoacetate (PubChem CID 90698018) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is methyl 2-cyclohexa-1,4-dien-1-yl-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-cyclohexa-1,4-dien-1-yl-2-oxoacetate
PubChem CID90698018
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Namemethyl 2-cyclohexa-1,4-dien-1-yl-2-oxoacetate
SMILESCOC(=O)C(=O)C1=CCC=CC1
InChIInChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-3,6H,4-5H2,1H3
InChIKeyJEPSOTUKZPDUGF-UHFFFAOYSA-N
XLogP1.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclohexa-1,4-dien-1-yl-2-oxoacetate?
The IUPAC name of methyl 2-cyclohexa-1,4-dien-1-yl-2-oxoacetate (CID 90698018) is methyl 2-cyclohexa-1,4-dien-1-yl-2-oxoacetate.
What is the SMILES notation for methyl 2-cyclohexa-1,4-dien-1-yl-2-oxoacetate?
The canonical SMILES for methyl 2-cyclohexa-1,4-dien-1-yl-2-oxoacetate is COC(=O)C(=O)C1=CCC=CC1.
What is the InChIKey of methyl 2-cyclohexa-1,4-dien-1-yl-2-oxoacetate?
The InChIKey is JEPSOTUKZPDUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-3,6H,4-5H2,1H3.
What are the key properties of methyl 2-cyclohexa-1,4-dien-1-yl-2-oxoacetate?
methyl 2-cyclohexa-1,4-dien-1-yl-2-oxoacetate has a molecular weight of 166.18 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclohexa-1,4-dien-1-yl-2-oxoacetate is sourced from PubChem (CID 90698018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).