methyl 6-methyl-2-oxocyclohex-3-ene-1-carboxylate

C9H12O3 — CID 15581456

IUPACmethyl 6-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C(=O)C=CCC1C
InChIInChI=1S/C9H12O3/c1-6-4-3-5-7(10)8(6)9(11)12-2/h3,5-6,8H,4H2,1-2H3
InChIKeyBNNKWFSVSSMACL-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.94
Rot. Bonds1

About methyl 6-methyl-2-oxocyclohex-3-ene-1-carboxylate

methyl 6-methyl-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 15581456) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl 6-methyl-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID15581456
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl 6-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C(=O)C=CCC1C
InChIInChI=1S/C9H12O3/c1-6-4-3-5-7(10)8(6)9(11)12-2/h3,5-6,8H,4H2,1-2H3
InChIKeyBNNKWFSVSSMACL-UHFFFAOYSA-N
XLogP0.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 6-methyl-2-oxocyclohex-3-ene-1-carboxylate (CID 15581456) is methyl 6-methyl-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 6-methyl-2-oxocyclohex-3-ene-1-carboxylate is COC(=O)C1C(=O)C=CCC1C.
What is the InChIKey of methyl 6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is BNNKWFSVSSMACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6-4-3-5-7(10)8(6)9(11)12-2/h3,5-6,8H,4H2,1-2H3.
What are the key properties of methyl 6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
methyl 6-methyl-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 0.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 15581456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).