methyl 2-(cyclohexen-1-yl)-2-oxoacetate

C9H12O3 — CID 10442080

IUPACmethyl 2-(cyclohexen-1-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)C1=CCCCC1
InChIInChI=1S/C9H12O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h5H,2-4,6H2,1H3
InChIKeyIJJZFYYYPWKOSD-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.23
Rot. Bonds2

About methyl 2-(cyclohexen-1-yl)-2-oxoacetate

methyl 2-(cyclohexen-1-yl)-2-oxoacetate (PubChem CID 10442080) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl 2-(cyclohexen-1-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(cyclohexen-1-yl)-2-oxoacetate
PubChem CID10442080
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl 2-(cyclohexen-1-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)C1=CCCCC1
InChIInChI=1S/C9H12O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h5H,2-4,6H2,1H3
InChIKeyIJJZFYYYPWKOSD-UHFFFAOYSA-N
XLogP1.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclohexen-1-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(cyclohexen-1-yl)-2-oxoacetate (CID 10442080) is methyl 2-(cyclohexen-1-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(cyclohexen-1-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(cyclohexen-1-yl)-2-oxoacetate is COC(=O)C(=O)C1=CCCCC1.
What is the InChIKey of methyl 2-(cyclohexen-1-yl)-2-oxoacetate?
The InChIKey is IJJZFYYYPWKOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h5H,2-4,6H2,1H3.
What are the key properties of methyl 2-(cyclohexen-1-yl)-2-oxoacetate?
methyl 2-(cyclohexen-1-yl)-2-oxoacetate has a molecular weight of 168.19 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclohexen-1-yl)-2-oxoacetate is sourced from PubChem (CID 10442080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).