methyl 2-(1-fluorocyclohexyl)-2-oxoacetate

C9H13FO3 — CID 12947693

IUPACmethyl 2-(1-fluorocyclohexyl)-2-oxoacetate
SMILESCOC(=O)C(=O)C1(F)CCCCC1
InChIInChI=1S/C9H13FO3/c1-13-8(12)7(11)9(10)5-3-2-4-6-9/h2-6H2,1H3
InChIKeyIUEVBHSLDFQINB-UHFFFAOYSA-N
MW188.20 g/mol
LogP1.40
Rot. Bonds2

About methyl 2-(1-fluorocyclohexyl)-2-oxoacetate

methyl 2-(1-fluorocyclohexyl)-2-oxoacetate (PubChem CID 12947693) has the molecular formula C9H13FO3 and a molecular weight of 188.20 g/mol. Its IUPAC name is methyl 2-(1-fluorocyclohexyl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(1-fluorocyclohexyl)-2-oxoacetate
PubChem CID12947693
Molecular FormulaC9H13FO3
Molecular Weight188.20 g/mol
Exact Mass188.08
IUPAC Namemethyl 2-(1-fluorocyclohexyl)-2-oxoacetate
SMILESCOC(=O)C(=O)C1(F)CCCCC1
InChIInChI=1S/C9H13FO3/c1-13-8(12)7(11)9(10)5-3-2-4-6-9/h2-6H2,1H3
InChIKeyIUEVBHSLDFQINB-UHFFFAOYSA-N
XLogP1.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 51.40
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-(1-fluorocyclohexyl)-2-oxoacetate?
The IUPAC name of methyl 2-(1-fluorocyclohexyl)-2-oxoacetate (CID 12947693) is methyl 2-(1-fluorocyclohexyl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(1-fluorocyclohexyl)-2-oxoacetate?
The canonical SMILES for methyl 2-(1-fluorocyclohexyl)-2-oxoacetate is COC(=O)C(=O)C1(F)CCCCC1.
What is the InChIKey of methyl 2-(1-fluorocyclohexyl)-2-oxoacetate?
The InChIKey is IUEVBHSLDFQINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO3/c1-13-8(12)7(11)9(10)5-3-2-4-6-9/h2-6H2,1H3.
What are the key properties of methyl 2-(1-fluorocyclohexyl)-2-oxoacetate?
methyl 2-(1-fluorocyclohexyl)-2-oxoacetate has a molecular weight of 188.20 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-fluorocyclohexyl)-2-oxoacetate is sourced from PubChem (CID 12947693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).