diethyl 2-(4-fluorobutyl)-2-methylpropanedioate

C12H21FO4 — CID 58960446

IUPACdiethyl 2-(4-fluorobutyl)-2-methylpropanedioate
SMILESCCOC(=O)C(C)(CCCCF)C(=O)OCC
InChIInChI=1S/C12H21FO4/c1-4-16-10(14)12(3,8-6-7-9-13)11(15)17-5-2/h4-9H2,1-3H3
InChIKeyQOPBICGNZMTPGV-UHFFFAOYSA-N
MW248.29 g/mol
LogP2.26
Rot. Bonds8

About diethyl 2-(4-fluorobutyl)-2-methylpropanedioate

diethyl 2-(4-fluorobutyl)-2-methylpropanedioate (PubChem CID 58960446) has the molecular formula C12H21FO4 and a molecular weight of 248.29 g/mol. Its IUPAC name is diethyl 2-(4-fluorobutyl)-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(4-fluorobutyl)-2-methylpropanedioate
PubChem CID58960446
Molecular FormulaC12H21FO4
Molecular Weight248.29 g/mol
Exact Mass248.14
IUPAC Namediethyl 2-(4-fluorobutyl)-2-methylpropanedioate
SMILESCCOC(=O)C(C)(CCCCF)C(=O)OCC
InChIInChI=1S/C12H21FO4/c1-4-16-10(14)12(3,8-6-7-9-13)11(15)17-5-2/h4-9H2,1-3H3
InChIKeyQOPBICGNZMTPGV-UHFFFAOYSA-N
XLogP2.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl 2-(4-fluorobutyl)-2-methylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethoxycarbonyl-4-fluoro-2-methylbutanoic acid
CID 103973740
ethyl (2S)-2-acetyl-2-methylhexanoate
CID 10679537
diethyl 2-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]propanedioate
CID 10496536
diethyl 2,2,9,9-tetrafluorodecanedioate
CID 10065200
ethyl (2S)-7-(18F)fluoro-2-hydroxy-2-phenylheptanoate
CID 10563763
ethyl 2-acetyl-5-bromo-2-methylpentanoate
CID 14667308
13-fluoro-2-methoxycarbonyl-2-methyltridecanoic acid
CID 87187225
diethyl 2-(3-fluoropropyl)-2-propan-2-ylpropanedioate
CID 113360273
ethyl 5-amino-2-bromo-2-methylpentanoate
CID 155676836
ethyl 2-acetyl-8-chloro-2-methyloct-7-ynoate
CID 11288395
ethyl 2,3-difluoro-2-methylpropanoate
CID 141351249
ethyl 2-fluoro-2-methylpentanoate
CID 157367290

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-fluorobutyl)-2-methylpropanedioate?
The IUPAC name of diethyl 2-(4-fluorobutyl)-2-methylpropanedioate (CID 58960446) is diethyl 2-(4-fluorobutyl)-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-(4-fluorobutyl)-2-methylpropanedioate?
The canonical SMILES for diethyl 2-(4-fluorobutyl)-2-methylpropanedioate is CCOC(=O)C(C)(CCCCF)C(=O)OCC.
What is the InChIKey of diethyl 2-(4-fluorobutyl)-2-methylpropanedioate?
The InChIKey is QOPBICGNZMTPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FO4/c1-4-16-10(14)12(3,8-6-7-9-13)11(15)17-5-2/h4-9H2,1-3H3.
What are the key properties of diethyl 2-(4-fluorobutyl)-2-methylpropanedioate?
diethyl 2-(4-fluorobutyl)-2-methylpropanedioate has a molecular weight of 248.29 g/mol, XLogP of 2.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-fluorobutyl)-2-methylpropanedioate is sourced from PubChem (CID 58960446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).