2-[4-(2-ethoxy-2-oxoethylidene)-1-hydroxycyclohexyl]-2,2-difluoroacetate

C12H15F2O5- — CID 164746776

IUPAC2-[4-(2-ethoxy-2-oxoethylidene)-1-hydroxycyclohexyl]-2,2-difluoroacetate
SMILESCCOC(=O)C=C1CCC(O)(C(F)(F)C(=O)[O-])CC1
InChIInChI=1S/C12H16F2O5/c1-2-19-9(15)7-8-3-5-11(18,6-4-8)12(13,14)10(16)17/h7,18H,2-6H2,1H3,(H,16,17)/p-1/b8-7-
InChIKeyCGLSOQNXSKZBCH-FPLPWBNLSA-M
MW277.24 g/mol
LogP0.17
Rot. Bonds4

About 2-[4-(2-ethoxy-2-oxoethylidene)-1-hydroxycyclohexyl]-2,2-difluoroacetate

2-[4-(2-ethoxy-2-oxoethylidene)-1-hydroxycyclohexyl]-2,2-difluoroacetate (PubChem CID 164746776) has the molecular formula C12H15F2O5- and a molecular weight of 277.24 g/mol. Its IUPAC name is 2-[4-(2-ethoxy-2-oxoethylidene)-1-hydroxycyclohexyl]-2,2-difluoroacetate.

Molecular Properties

Compound Name2-[4-(2-ethoxy-2-oxoethylidene)-1-hydroxycyclohexyl]-2,2-difluoroacetate
PubChem CID164746776
Molecular FormulaC12H15F2O5-
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Name2-[4-(2-ethoxy-2-oxoethylidene)-1-hydroxycyclohexyl]-2,2-difluoroacetate
SMILESCCOC(=O)C=C1CCC(O)(C(F)(F)C(=O)[O-])CC1
InChIInChI=1S/C12H16F2O5/c1-2-19-9(15)7-8-3-5-11(18,6-4-8)12(13,14)10(16)17/h7,18H,2-6H2,1H3,(H,16,17)/p-1/b8-7-
InChIKeyCGLSOQNXSKZBCH-FPLPWBNLSA-M
XLogP0.17
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethoxy-2-oxoethylidene)-1-hydroxycyclohexyl]-2,2-difluoroacetate?
The IUPAC name of 2-[4-(2-ethoxy-2-oxoethylidene)-1-hydroxycyclohexyl]-2,2-difluoroacetate (CID 164746776) is 2-[4-(2-ethoxy-2-oxoethylidene)-1-hydroxycyclohexyl]-2,2-difluoroacetate.
What is the SMILES notation for 2-[4-(2-ethoxy-2-oxoethylidene)-1-hydroxycyclohexyl]-2,2-difluoroacetate?
The canonical SMILES for 2-[4-(2-ethoxy-2-oxoethylidene)-1-hydroxycyclohexyl]-2,2-difluoroacetate is CCOC(=O)C=C1CCC(O)(C(F)(F)C(=O)[O-])CC1.
What is the InChIKey of 2-[4-(2-ethoxy-2-oxoethylidene)-1-hydroxycyclohexyl]-2,2-difluoroacetate?
The InChIKey is CGLSOQNXSKZBCH-FPLPWBNLSA-M. The full InChI is InChI=1S/C12H16F2O5/c1-2-19-9(15)7-8-3-5-11(18,6-4-8)12(13,14)10(16)17/h7,18H,2-6H2,1H3,(H,16,17)/p-1/b8-7-.
What are the key properties of 2-[4-(2-ethoxy-2-oxoethylidene)-1-hydroxycyclohexyl]-2,2-difluoroacetate?
2-[4-(2-ethoxy-2-oxoethylidene)-1-hydroxycyclohexyl]-2,2-difluoroacetate has a molecular weight of 277.24 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethoxy-2-oxoethylidene)-1-hydroxycyclohexyl]-2,2-difluoroacetate is sourced from PubChem (CID 164746776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).