2,2-dimethylbutyl 3-fluoropropanoate

C9H17FO2 — CID 140839243

IUPAC2,2-dimethylbutyl 3-fluoropropanoate
SMILESCCC(C)(C)COC(=O)CCF
InChIInChI=1S/C9H17FO2/c1-4-9(2,3)7-12-8(11)5-6-10/h4-7H2,1-3H3
InChIKeyGPPVWWJFSKFUSW-UHFFFAOYSA-N
MW176.23 g/mol
LogP2.33
Rot. Bonds5

About 2,2-dimethylbutyl 3-fluoropropanoate

2,2-dimethylbutyl 3-fluoropropanoate (PubChem CID 140839243) has the molecular formula C9H17FO2 and a molecular weight of 176.23 g/mol. Its IUPAC name is 2,2-dimethylbutyl 3-fluoropropanoate.

Molecular Properties

Compound Name2,2-dimethylbutyl 3-fluoropropanoate
PubChem CID140839243
Molecular FormulaC9H17FO2
Molecular Weight176.23 g/mol
Exact Mass176.12
IUPAC Name2,2-dimethylbutyl 3-fluoropropanoate
SMILESCCC(C)(C)COC(=O)CCF
InChIInChI=1S/C9H17FO2/c1-4-9(2,3)7-12-8(11)5-6-10/h4-7H2,1-3H3
InChIKeyGPPVWWJFSKFUSW-UHFFFAOYSA-N
XLogP2.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.23
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethylbutyl 3,3,3-trifluoropropanoate
CID 140839252
2,2-dimethylbutyl 3-(aziridin-1-yl)propanoate
CID 173358010
2,2-dimethylbutyl 3,3,4,4,4-pentafluorobutanoate
CID 162194215
(3-hydroxy-2,2-dimethylpropyl) 4,4,4-trifluorobutanoate
CID 162710728
(2,2-dimethyl-3-octanoyloxypropyl) decanoate
CID 22565008
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931
(3-hydroxy-2,2-dimethylpropyl) butanoate
CID 10654822
(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
CID 177474266
(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate
CID 23049745
[2,2-dimethyl-3-(3-sulfanylpropanoyloxy)propyl] 3-sulfanylpropanoate
CID 19743124
bis(2-amino-2-methylpropyl) hexanedioate
CID 102190255

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutyl 3-fluoropropanoate?
The IUPAC name of 2,2-dimethylbutyl 3-fluoropropanoate (CID 140839243) is 2,2-dimethylbutyl 3-fluoropropanoate.
What is the SMILES notation for 2,2-dimethylbutyl 3-fluoropropanoate?
The canonical SMILES for 2,2-dimethylbutyl 3-fluoropropanoate is CCC(C)(C)COC(=O)CCF.
What is the InChIKey of 2,2-dimethylbutyl 3-fluoropropanoate?
The InChIKey is GPPVWWJFSKFUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO2/c1-4-9(2,3)7-12-8(11)5-6-10/h4-7H2,1-3H3.
What are the key properties of 2,2-dimethylbutyl 3-fluoropropanoate?
2,2-dimethylbutyl 3-fluoropropanoate has a molecular weight of 176.23 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutyl 3-fluoropropanoate is sourced from PubChem (CID 140839243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).