methyl 1-(3-fluoro-2-methylphenyl)-3-formyl-4-oxocyclohexane-1-carboxylate

C16H17FO4 — CID 118559951

IUPACmethyl 1-(3-fluoro-2-methylphenyl)-3-formyl-4-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1(c2cccc(F)c2C)CCC(=O)C(C=O)C1
InChIInChI=1S/C16H17FO4/c1-10-12(4-3-5-13(10)17)16(15(20)21-2)7-6-14(19)11(8-16)9-18/h3-5,9,11H,6-8H2,1-2H3
InChIKeyLAVAYHSMAPHMBJ-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.11
Rot. Bonds3

About methyl 1-(3-fluoro-2-methylphenyl)-3-formyl-4-oxocyclohexane-1-carboxylate

methyl 1-(3-fluoro-2-methylphenyl)-3-formyl-4-oxocyclohexane-1-carboxylate (PubChem CID 118559951) has the molecular formula C16H17FO4 and a molecular weight of 292.31 g/mol. Its IUPAC name is methyl 1-(3-fluoro-2-methylphenyl)-3-formyl-4-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-fluoro-2-methylphenyl)-3-formyl-4-oxocyclohexane-1-carboxylate
PubChem CID118559951
Molecular FormulaC16H17FO4
Molecular Weight292.31 g/mol
Exact Mass292.11
IUPAC Namemethyl 1-(3-fluoro-2-methylphenyl)-3-formyl-4-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1(c2cccc(F)c2C)CCC(=O)C(C=O)C1
InChIInChI=1S/C16H17FO4/c1-10-12(4-3-5-13(10)17)16(15(20)21-2)7-6-14(19)11(8-16)9-18/h3-5,9,11H,6-8H2,1-2H3
InChIKeyLAVAYHSMAPHMBJ-UHFFFAOYSA-N
XLogP2.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-fluoro-2-methylphenyl)-3-formyl-4-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(3-fluoro-2-methylphenyl)-3-formyl-4-oxocyclohexane-1-carboxylate (CID 118559951) is methyl 1-(3-fluoro-2-methylphenyl)-3-formyl-4-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(3-fluoro-2-methylphenyl)-3-formyl-4-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(3-fluoro-2-methylphenyl)-3-formyl-4-oxocyclohexane-1-carboxylate is COC(=O)C1(c2cccc(F)c2C)CCC(=O)C(C=O)C1.
What is the InChIKey of methyl 1-(3-fluoro-2-methylphenyl)-3-formyl-4-oxocyclohexane-1-carboxylate?
The InChIKey is LAVAYHSMAPHMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FO4/c1-10-12(4-3-5-13(10)17)16(15(20)21-2)7-6-14(19)11(8-16)9-18/h3-5,9,11H,6-8H2,1-2H3.
What are the key properties of methyl 1-(3-fluoro-2-methylphenyl)-3-formyl-4-oxocyclohexane-1-carboxylate?
methyl 1-(3-fluoro-2-methylphenyl)-3-formyl-4-oxocyclohexane-1-carboxylate has a molecular weight of 292.31 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-fluoro-2-methylphenyl)-3-formyl-4-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 118559951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).