ethyl 4,4-difluoro-2-(1-hydroxycyclopentyl)but-3-enoate

C11H16F2O3 — CID 11107253

IUPACethyl 4,4-difluoro-2-(1-hydroxycyclopentyl)but-3-enoate
SMILESCCOC(=O)C(C=C(F)F)C1(O)CCCC1
InChIInChI=1S/C11H16F2O3/c1-2-16-10(14)8(7-9(12)13)11(15)5-3-4-6-11/h7-8,15H,2-6H2,1H3
InChIKeyKGXJDMIMCZBFED-UHFFFAOYSA-N
MW234.24 g/mol
LogP2.25
Rot. Bonds4

About ethyl 4,4-difluoro-2-(1-hydroxycyclopentyl)but-3-enoate

ethyl 4,4-difluoro-2-(1-hydroxycyclopentyl)but-3-enoate (PubChem CID 11107253) has the molecular formula C11H16F2O3 and a molecular weight of 234.24 g/mol. Its IUPAC name is ethyl 4,4-difluoro-2-(1-hydroxycyclopentyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4,4-difluoro-2-(1-hydroxycyclopentyl)but-3-enoate
PubChem CID11107253
Molecular FormulaC11H16F2O3
Molecular Weight234.24 g/mol
Exact Mass234.11
IUPAC Nameethyl 4,4-difluoro-2-(1-hydroxycyclopentyl)but-3-enoate
SMILESCCOC(=O)C(C=C(F)F)C1(O)CCCC1
InChIInChI=1S/C11H16F2O3/c1-2-16-10(14)8(7-9(12)13)11(15)5-3-4-6-11/h7-8,15H,2-6H2,1H3
InChIKeyKGXJDMIMCZBFED-UHFFFAOYSA-N
XLogP2.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-difluoro-2-(1-hydroxycyclopentyl)but-3-enoate?
The IUPAC name of ethyl 4,4-difluoro-2-(1-hydroxycyclopentyl)but-3-enoate (CID 11107253) is ethyl 4,4-difluoro-2-(1-hydroxycyclopentyl)but-3-enoate.
What is the SMILES notation for ethyl 4,4-difluoro-2-(1-hydroxycyclopentyl)but-3-enoate?
The canonical SMILES for ethyl 4,4-difluoro-2-(1-hydroxycyclopentyl)but-3-enoate is CCOC(=O)C(C=C(F)F)C1(O)CCCC1.
What is the InChIKey of ethyl 4,4-difluoro-2-(1-hydroxycyclopentyl)but-3-enoate?
The InChIKey is KGXJDMIMCZBFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O3/c1-2-16-10(14)8(7-9(12)13)11(15)5-3-4-6-11/h7-8,15H,2-6H2,1H3.
What are the key properties of ethyl 4,4-difluoro-2-(1-hydroxycyclopentyl)but-3-enoate?
ethyl 4,4-difluoro-2-(1-hydroxycyclopentyl)but-3-enoate has a molecular weight of 234.24 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-difluoro-2-(1-hydroxycyclopentyl)but-3-enoate is sourced from PubChem (CID 11107253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).