ethyl 2,2-difluoro-3-hydroxy-5-methylhexanoate

C9H16F2O3 — CID 62397384

IUPACethyl 2,2-difluoro-3-hydroxy-5-methylhexanoate
SMILESCCOC(=O)C(F)(F)C(O)CC(C)C
InChIInChI=1S/C9H16F2O3/c1-4-14-8(13)9(10,11)7(12)5-6(2)3/h6-7,12H,4-5H2,1-3H3
InChIKeyQERAFIKMEVPTAH-UHFFFAOYSA-N
MW210.22 g/mol
LogP1.59
Rot. Bonds5

About ethyl 2,2-difluoro-3-hydroxy-5-methylhexanoate

ethyl 2,2-difluoro-3-hydroxy-5-methylhexanoate (PubChem CID 62397384) has the molecular formula C9H16F2O3 and a molecular weight of 210.22 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-hydroxy-5-methylhexanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-hydroxy-5-methylhexanoate
PubChem CID62397384
Molecular FormulaC9H16F2O3
Molecular Weight210.22 g/mol
Exact Mass210.11
IUPAC Nameethyl 2,2-difluoro-3-hydroxy-5-methylhexanoate
SMILESCCOC(=O)C(F)(F)C(O)CC(C)C
InChIInChI=1S/C9H16F2O3/c1-4-14-8(13)9(10,11)7(12)5-6(2)3/h6-7,12H,4-5H2,1-3H3
InChIKeyQERAFIKMEVPTAH-UHFFFAOYSA-N
XLogP1.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-hydroxy-5-methylhexanoate?
The IUPAC name of ethyl 2,2-difluoro-3-hydroxy-5-methylhexanoate (CID 62397384) is ethyl 2,2-difluoro-3-hydroxy-5-methylhexanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-hydroxy-5-methylhexanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-hydroxy-5-methylhexanoate is CCOC(=O)C(F)(F)C(O)CC(C)C.
What is the InChIKey of ethyl 2,2-difluoro-3-hydroxy-5-methylhexanoate?
The InChIKey is QERAFIKMEVPTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O3/c1-4-14-8(13)9(10,11)7(12)5-6(2)3/h6-7,12H,4-5H2,1-3H3.
What are the key properties of ethyl 2,2-difluoro-3-hydroxy-5-methylhexanoate?
ethyl 2,2-difluoro-3-hydroxy-5-methylhexanoate has a molecular weight of 210.22 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-hydroxy-5-methylhexanoate is sourced from PubChem (CID 62397384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).