ethyl (2R)-2-fluoroheptanoate

C9H17FO2 — CID 102068873

IUPACethyl (2R)-2-fluoroheptanoate
SMILESCCCCC[C@@H](F)C(=O)OCC
InChIInChI=1S/C9H17FO2/c1-3-5-6-7-8(10)9(11)12-4-2/h8H,3-7H2,1-2H3/t8-/m1/s1
InChIKeyPUSRUYDWHOOYOX-MRVPVSSYSA-N
MW176.23 g/mol
LogP2.47
Rot. Bonds6

About ethyl (2R)-2-fluoroheptanoate

ethyl (2R)-2-fluoroheptanoate (PubChem CID 102068873) has the molecular formula C9H17FO2 and a molecular weight of 176.23 g/mol. Its IUPAC name is ethyl (2R)-2-fluoroheptanoate.

Molecular Properties

Compound Nameethyl (2R)-2-fluoroheptanoate
PubChem CID102068873
Molecular FormulaC9H17FO2
Molecular Weight176.23 g/mol
Exact Mass176.12
IUPAC Nameethyl (2R)-2-fluoroheptanoate
SMILESCCCCC[C@@H](F)C(=O)OCC
InChIInChI=1S/C9H17FO2/c1-3-5-6-7-8(10)9(11)12-4-2/h8H,3-7H2,1-2H3/t8-/m1/s1
InChIKeyPUSRUYDWHOOYOX-MRVPVSSYSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.23
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl (2R)-2-fluoroheptanoate 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-fluorododecanoyl 2-fluorododecaneperoxoate
CID 175410514
methyl 2-fluorododecanoate
CID 86171800
methyl (2R)-2-fluorodecanoate
CID 11333185
[4-[4-[(2R)-2-fluorooctanoyl]oxycyclohexyl]cyclohexyl] (2R)-2-fluorooctanoate
CID 56616838
fluoro 2-fluorohexanoate;hydrochloride
CID 174751179
ethyl (2S)-2,3-difluoropropanoate
CID 129363096
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
2-fluoroundecanoic acid
CID 24976101
ethyl 2-hydroxyheptanoate
CID 12743783
ethyl (2S,4R)-2-fluoro-4-hydroxypentanoate
CID 102183126
ethyl (2S)-2-hydroxytetracosanoate
CID 98049873

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-fluoroheptanoate?
The IUPAC name of ethyl (2R)-2-fluoroheptanoate (CID 102068873) is ethyl (2R)-2-fluoroheptanoate.
What is the SMILES notation for ethyl (2R)-2-fluoroheptanoate?
The canonical SMILES for ethyl (2R)-2-fluoroheptanoate is CCCCC[C@@H](F)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-fluoroheptanoate?
The InChIKey is PUSRUYDWHOOYOX-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H17FO2/c1-3-5-6-7-8(10)9(11)12-4-2/h8H,3-7H2,1-2H3/t8-/m1/s1.
What are the key properties of ethyl (2R)-2-fluoroheptanoate?
ethyl (2R)-2-fluoroheptanoate has a molecular weight of 176.23 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-fluoroheptanoate is sourced from PubChem (CID 102068873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).