ethyl 2-fluoro-4-methoxy-3,3-dimethylbutanoate

C9H17FO3 — CID 170098763

IUPACethyl 2-fluoro-4-methoxy-3,3-dimethylbutanoate
SMILESCCOC(=O)C(F)C(C)(C)COC
InChIInChI=1S/C9H17FO3/c1-5-13-8(11)7(10)9(2,3)6-12-4/h7H,5-6H2,1-4H3
InChIKeyXBGOBDHVJNLPRT-UHFFFAOYSA-N
MW192.23 g/mol
LogP1.56
Rot. Bonds5

About ethyl 2-fluoro-4-methoxy-3,3-dimethylbutanoate

ethyl 2-fluoro-4-methoxy-3,3-dimethylbutanoate (PubChem CID 170098763) has the molecular formula C9H17FO3 and a molecular weight of 192.23 g/mol. Its IUPAC name is ethyl 2-fluoro-4-methoxy-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-4-methoxy-3,3-dimethylbutanoate
PubChem CID170098763
Molecular FormulaC9H17FO3
Molecular Weight192.23 g/mol
Exact Mass192.12
IUPAC Nameethyl 2-fluoro-4-methoxy-3,3-dimethylbutanoate
SMILESCCOC(=O)C(F)C(C)(C)COC
InChIInChI=1S/C9H17FO3/c1-5-13-8(11)7(10)9(2,3)6-12-4/h7H,5-6H2,1-4H3
InChIKeyXBGOBDHVJNLPRT-UHFFFAOYSA-N
XLogP1.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.23
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-4-methoxy-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-fluoro-4-methoxy-3,3-dimethylbutanoate (CID 170098763) is ethyl 2-fluoro-4-methoxy-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-fluoro-4-methoxy-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-fluoro-4-methoxy-3,3-dimethylbutanoate is CCOC(=O)C(F)C(C)(C)COC.
What is the InChIKey of ethyl 2-fluoro-4-methoxy-3,3-dimethylbutanoate?
The InChIKey is XBGOBDHVJNLPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO3/c1-5-13-8(11)7(10)9(2,3)6-12-4/h7H,5-6H2,1-4H3.
What are the key properties of ethyl 2-fluoro-4-methoxy-3,3-dimethylbutanoate?
ethyl 2-fluoro-4-methoxy-3,3-dimethylbutanoate has a molecular weight of 192.23 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-4-methoxy-3,3-dimethylbutanoate is sourced from PubChem (CID 170098763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).