methyl 3-cyclopropyl-5-fluoro-2,4-dimethyl-6-oxohept-4-enoate

C13H19FO3 — CID 123377863

IUPACmethyl 3-cyclopropyl-5-fluoro-2,4-dimethyl-6-oxohept-4-enoate
SMILESCOC(=O)C(C)C(C(C)=C(F)C(C)=O)C1CC1
InChIInChI=1S/C13H19FO3/c1-7(12(14)9(3)15)11(10-5-6-10)8(2)13(16)17-4/h8,10-11H,5-6H2,1-4H3
InChIKeyGMOKRPMEHMEEJW-UHFFFAOYSA-N
MW242.29 g/mol
LogP2.65
Rot. Bonds5

About methyl 3-cyclopropyl-5-fluoro-2,4-dimethyl-6-oxohept-4-enoate

methyl 3-cyclopropyl-5-fluoro-2,4-dimethyl-6-oxohept-4-enoate (PubChem CID 123377863) has the molecular formula C13H19FO3 and a molecular weight of 242.29 g/mol. Its IUPAC name is methyl 3-cyclopropyl-5-fluoro-2,4-dimethyl-6-oxohept-4-enoate.

Molecular Properties

Compound Namemethyl 3-cyclopropyl-5-fluoro-2,4-dimethyl-6-oxohept-4-enoate
PubChem CID123377863
Molecular FormulaC13H19FO3
Molecular Weight242.29 g/mol
Exact Mass242.13
IUPAC Namemethyl 3-cyclopropyl-5-fluoro-2,4-dimethyl-6-oxohept-4-enoate
SMILESCOC(=O)C(C)C(C(C)=C(F)C(C)=O)C1CC1
InChIInChI=1S/C13H19FO3/c1-7(12(14)9(3)15)11(10-5-6-10)8(2)13(16)17-4/h8,10-11H,5-6H2,1-4H3
InChIKeyGMOKRPMEHMEEJW-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-cyclopropyl-5-fluoro-2,4-dimethyl-6-oxohept-4-enoate 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

trans-ethyl (1S,2S)-2-[(3E,5Z)-5-acetyl-4-fluorohepta-1,3,5-trien-2-yl]cyclopropane-1-carboxylate
CID 173996118
Methyl 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)propanoate
CID 101417804
Methyl 2,2-dimethyl-3-(3-methylbut-2-en-2-yl)cyclopropane-1-carboxylate
CID 59319515

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropyl-5-fluoro-2,4-dimethyl-6-oxohept-4-enoate?
The IUPAC name of methyl 3-cyclopropyl-5-fluoro-2,4-dimethyl-6-oxohept-4-enoate (CID 123377863) is methyl 3-cyclopropyl-5-fluoro-2,4-dimethyl-6-oxohept-4-enoate.
What is the SMILES notation for methyl 3-cyclopropyl-5-fluoro-2,4-dimethyl-6-oxohept-4-enoate?
The canonical SMILES for methyl 3-cyclopropyl-5-fluoro-2,4-dimethyl-6-oxohept-4-enoate is COC(=O)C(C)C(C(C)=C(F)C(C)=O)C1CC1.
What is the InChIKey of methyl 3-cyclopropyl-5-fluoro-2,4-dimethyl-6-oxohept-4-enoate?
The InChIKey is GMOKRPMEHMEEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FO3/c1-7(12(14)9(3)15)11(10-5-6-10)8(2)13(16)17-4/h8,10-11H,5-6H2,1-4H3.
What are the key properties of methyl 3-cyclopropyl-5-fluoro-2,4-dimethyl-6-oxohept-4-enoate?
methyl 3-cyclopropyl-5-fluoro-2,4-dimethyl-6-oxohept-4-enoate has a molecular weight of 242.29 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopropyl-5-fluoro-2,4-dimethyl-6-oxohept-4-enoate is sourced from PubChem (CID 123377863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).