ethyl 2,2-difluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxy]acetate

C12H18F2O3 — CID 66452419

IUPACethyl 2,2-difluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxy]acetate
SMILESCCOC(=O)C(F)(F)OCC1CC=CCC1C
InChIInChI=1S/C12H18F2O3/c1-3-16-11(15)12(13,14)17-8-10-7-5-4-6-9(10)2/h4-5,9-10H,3,6-8H2,1-2H3
InChIKeyLVPJLEMFGIYKEX-UHFFFAOYSA-N
MW248.27 g/mol
LogP2.76
Rot. Bonds5

About ethyl 2,2-difluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxy]acetate

ethyl 2,2-difluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxy]acetate (PubChem CID 66452419) has the molecular formula C12H18F2O3 and a molecular weight of 248.27 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxy]acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxy]acetate
PubChem CID66452419
Molecular FormulaC12H18F2O3
Molecular Weight248.27 g/mol
Exact Mass248.12
IUPAC Nameethyl 2,2-difluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxy]acetate
SMILESCCOC(=O)C(F)(F)OCC1CC=CCC1C
InChIInChI=1S/C12H18F2O3/c1-3-16-11(15)12(13,14)17-8-10-7-5-4-6-9(10)2/h4-5,9-10H,3,6-8H2,1-2H3
InChIKeyLVPJLEMFGIYKEX-UHFFFAOYSA-N
XLogP2.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxy]acetate?
The IUPAC name of ethyl 2,2-difluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxy]acetate (CID 66452419) is ethyl 2,2-difluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxy]acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxy]acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxy]acetate is CCOC(=O)C(F)(F)OCC1CC=CCC1C.
What is the InChIKey of ethyl 2,2-difluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxy]acetate?
The InChIKey is LVPJLEMFGIYKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O3/c1-3-16-11(15)12(13,14)17-8-10-7-5-4-6-9(10)2/h4-5,9-10H,3,6-8H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxy]acetate?
ethyl 2,2-difluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxy]acetate has a molecular weight of 248.27 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxy]acetate is sourced from PubChem (CID 66452419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).