methyl 3-methylidene-2-oxocyclohexane-1-carboxylate

C9H12O3 — CID 556604

IUPACmethyl 3-methylidene-2-oxocyclohexane-1-carboxylate
SMILESC=C1CCCC(C(=O)OC)C1=O
InChIInChI=1S/C9H12O3/c1-6-4-3-5-7(8(6)10)9(11)12-2/h7H,1,3-5H2,2H3
InChIKeyMXMFGOUKCQJUHD-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.08
Rot. Bonds1

About methyl 3-methylidene-2-oxocyclohexane-1-carboxylate

methyl 3-methylidene-2-oxocyclohexane-1-carboxylate (PubChem CID 556604) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl 3-methylidene-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-methylidene-2-oxocyclohexane-1-carboxylate
PubChem CID556604
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl 3-methylidene-2-oxocyclohexane-1-carboxylate
SMILESC=C1CCCC(C(=O)OC)C1=O
InChIInChI=1S/C9H12O3/c1-6-4-3-5-7(8(6)10)9(11)12-2/h7H,1,3-5H2,2H3
InChIKeyMXMFGOUKCQJUHD-UHFFFAOYSA-N
XLogP1.08
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 ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methylidene-2-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 3-methylidene-2-oxocyclohexane-1-carboxylate (CID 556604) is methyl 3-methylidene-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-methylidene-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-methylidene-2-oxocyclohexane-1-carboxylate is C=C1CCCC(C(=O)OC)C1=O.
What is the InChIKey of methyl 3-methylidene-2-oxocyclohexane-1-carboxylate?
The InChIKey is MXMFGOUKCQJUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6-4-3-5-7(8(6)10)9(11)12-2/h7H,1,3-5H2,2H3.
What are the key properties of methyl 3-methylidene-2-oxocyclohexane-1-carboxylate?
methyl 3-methylidene-2-oxocyclohexane-1-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylidene-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 556604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).