diethyl 2-(3-fluoropropyl)-2-propan-2-ylpropanedioate

C13H23FO4 — CID 113360273

IUPACdiethyl 2-(3-fluoropropyl)-2-propan-2-ylpropanedioate
SMILESCCOC(=O)C(CCCF)(C(=O)OCC)C(C)C
InChIInChI=1S/C13H23FO4/c1-5-17-11(15)13(10(3)4,8-7-9-14)12(16)18-6-2/h10H,5-9H2,1-4H3
InChIKeyATDQNSLUVTVEGT-UHFFFAOYSA-N
MW262.32 g/mol
LogP2.50
Rot. Bonds8

About diethyl 2-(3-fluoropropyl)-2-propan-2-ylpropanedioate

diethyl 2-(3-fluoropropyl)-2-propan-2-ylpropanedioate (PubChem CID 113360273) has the molecular formula C13H23FO4 and a molecular weight of 262.32 g/mol. Its IUPAC name is diethyl 2-(3-fluoropropyl)-2-propan-2-ylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(3-fluoropropyl)-2-propan-2-ylpropanedioate
PubChem CID113360273
Molecular FormulaC13H23FO4
Molecular Weight262.32 g/mol
Exact Mass262.16
IUPAC Namediethyl 2-(3-fluoropropyl)-2-propan-2-ylpropanedioate
SMILESCCOC(=O)C(CCCF)(C(=O)OCC)C(C)C
InChIInChI=1S/C13H23FO4/c1-5-17-11(15)13(10(3)4,8-7-9-14)12(16)18-6-2/h10H,5-9H2,1-4H3
InChIKeyATDQNSLUVTVEGT-UHFFFAOYSA-N
XLogP2.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(4-hydroxybutyl)-2-propan-2-ylpropanedioate
CID 103972941
diethyl 2-(2-hydroxyethyl)-2-propan-2-ylpropanedioate
CID 103972920
dibutyl 2-butyl-2-propan-2-ylpropanedioate
CID 57179472
diethyl 2-but-3-enyl-2-propan-2-ylpropanedioate
CID 113360268
diethyl 2-(2-ethylbutyl)-2-propan-2-ylpropanedioate
CID 103972944
diethyl 2-(4-fluorobutyl)-2-methylpropanedioate
CID 58960446
diethyl 2-fluoro-2-propan-2-ylpropanedioate
CID 88536481
2-ethoxycarbonyl-5-methyl-2-propan-2-ylhex-5-enoic acid
CID 114477820
1-O-acetyl 3-O-ethyl 2-ethyl-2-propan-2-ylpropanedioate
CID 118967839
dipropyl 2-(3-methylbutyl)-2-propan-2-ylpropanedioate
CID 23073622
ethyl (2S)-2-amino-3-methyl-2-(trifluoromethyl)butanoate
CID 10846253
diethyl 2-butyl-2-pentadecan-6-ylpropanedioate
CID 58860149

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-fluoropropyl)-2-propan-2-ylpropanedioate?
The IUPAC name of diethyl 2-(3-fluoropropyl)-2-propan-2-ylpropanedioate (CID 113360273) is diethyl 2-(3-fluoropropyl)-2-propan-2-ylpropanedioate.
What is the SMILES notation for diethyl 2-(3-fluoropropyl)-2-propan-2-ylpropanedioate?
The canonical SMILES for diethyl 2-(3-fluoropropyl)-2-propan-2-ylpropanedioate is CCOC(=O)C(CCCF)(C(=O)OCC)C(C)C.
What is the InChIKey of diethyl 2-(3-fluoropropyl)-2-propan-2-ylpropanedioate?
The InChIKey is ATDQNSLUVTVEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23FO4/c1-5-17-11(15)13(10(3)4,8-7-9-14)12(16)18-6-2/h10H,5-9H2,1-4H3.
What are the key properties of diethyl 2-(3-fluoropropyl)-2-propan-2-ylpropanedioate?
diethyl 2-(3-fluoropropyl)-2-propan-2-ylpropanedioate has a molecular weight of 262.32 g/mol, XLogP of 2.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-fluoropropyl)-2-propan-2-ylpropanedioate is sourced from PubChem (CID 113360273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).