4,4-diethoxy-2-ethyl-1-fluorocyclohexane-1-carboxylic acid

C13H23FO4 — CID 166771827

IUPAC4,4-diethoxy-2-ethyl-1-fluorocyclohexane-1-carboxylic acid
SMILESCCOC1(OCC)CCC(F)(C(=O)O)C(CC)C1
InChIInChI=1S/C13H23FO4/c1-4-10-9-12(17-5-2,18-6-3)7-8-13(10,14)11(15)16/h10H,4-9H2,1-3H3,(H,15,16)
InChIKeyGTMYGJITANXRSC-UHFFFAOYSA-N
MW262.32 g/mol
LogP2.76
Rot. Bonds6

About 4,4-diethoxy-2-ethyl-1-fluorocyclohexane-1-carboxylic acid

4,4-diethoxy-2-ethyl-1-fluorocyclohexane-1-carboxylic acid (PubChem CID 166771827) has the molecular formula C13H23FO4 and a molecular weight of 262.32 g/mol. Its IUPAC name is 4,4-diethoxy-2-ethyl-1-fluorocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4,4-diethoxy-2-ethyl-1-fluorocyclohexane-1-carboxylic acid
PubChem CID166771827
Molecular FormulaC13H23FO4
Molecular Weight262.32 g/mol
Exact Mass262.16
IUPAC Name4,4-diethoxy-2-ethyl-1-fluorocyclohexane-1-carboxylic acid
SMILESCCOC1(OCC)CCC(F)(C(=O)O)C(CC)C1
InChIInChI=1S/C13H23FO4/c1-4-10-9-12(17-5-2,18-6-3)7-8-13(10,14)11(15)16/h10H,4-9H2,1-3H3,(H,15,16)
InChIKeyGTMYGJITANXRSC-UHFFFAOYSA-N
XLogP2.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-diethoxy-2-ethyl-1-fluorocyclohexane-1-carboxylic acid?
The IUPAC name of 4,4-diethoxy-2-ethyl-1-fluorocyclohexane-1-carboxylic acid (CID 166771827) is 4,4-diethoxy-2-ethyl-1-fluorocyclohexane-1-carboxylic acid.
What is the SMILES notation for 4,4-diethoxy-2-ethyl-1-fluorocyclohexane-1-carboxylic acid?
The canonical SMILES for 4,4-diethoxy-2-ethyl-1-fluorocyclohexane-1-carboxylic acid is CCOC1(OCC)CCC(F)(C(=O)O)C(CC)C1.
What is the InChIKey of 4,4-diethoxy-2-ethyl-1-fluorocyclohexane-1-carboxylic acid?
The InChIKey is GTMYGJITANXRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23FO4/c1-4-10-9-12(17-5-2,18-6-3)7-8-13(10,14)11(15)16/h10H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 4,4-diethoxy-2-ethyl-1-fluorocyclohexane-1-carboxylic acid?
4,4-diethoxy-2-ethyl-1-fluorocyclohexane-1-carboxylic acid has a molecular weight of 262.32 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethoxy-2-ethyl-1-fluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 166771827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).