methyl 4-methoxy-2-oxocyclohex-3-ene-1-carboxylate

C9H12O4 — CID 44541710

IUPACmethyl 4-methoxy-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CCC(OC)=CC1=O
InChIInChI=1S/C9H12O4/c1-12-6-3-4-7(8(10)5-6)9(11)13-2/h5,7H,3-4H2,1-2H3
InChIKeyCSDNBWAVBNQZMH-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.67
Rot. Bonds2

About methyl 4-methoxy-2-oxocyclohex-3-ene-1-carboxylate

methyl 4-methoxy-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 44541710) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl 4-methoxy-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-methoxy-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID44541710
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namemethyl 4-methoxy-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CCC(OC)=CC1=O
InChIInChI=1S/C9H12O4/c1-12-6-3-4-7(8(10)5-6)9(11)13-2/h5,7H,3-4H2,1-2H3
InChIKeyCSDNBWAVBNQZMH-UHFFFAOYSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 4-methoxy-2-oxocyclohex-3-ene-1-carboxylate (CID 44541710) is methyl 4-methoxy-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 4-methoxy-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 4-methoxy-2-oxocyclohex-3-ene-1-carboxylate is COC(=O)C1CCC(OC)=CC1=O.
What is the InChIKey of methyl 4-methoxy-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is CSDNBWAVBNQZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-12-6-3-4-7(8(10)5-6)9(11)13-2/h5,7H,3-4H2,1-2H3.
What are the key properties of methyl 4-methoxy-2-oxocyclohex-3-ene-1-carboxylate?
methyl 4-methoxy-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 44541710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).