ethyl 4-[(3,3-difluorocyclobutyl)methyl]-3-oxohept-6-enoate

C14H20F2O3 — CID 129304293

IUPACethyl 4-[(3,3-difluorocyclobutyl)methyl]-3-oxohept-6-enoate
SMILESC=CCC(CC1CC(F)(F)C1)C(=O)CC(=O)OCC
InChIInChI=1S/C14H20F2O3/c1-3-5-11(6-10-8-14(15,16)9-10)12(17)7-13(18)19-4-2/h3,10-11H,1,4-9H2,2H3
InChIKeyMITUHKZTTMSPTA-UHFFFAOYSA-N
MW274.31 g/mol
LogP3.14
Rot. Bonds8

About ethyl 4-[(3,3-difluorocyclobutyl)methyl]-3-oxohept-6-enoate

ethyl 4-[(3,3-difluorocyclobutyl)methyl]-3-oxohept-6-enoate (PubChem CID 129304293) has the molecular formula C14H20F2O3 and a molecular weight of 274.31 g/mol. Its IUPAC name is ethyl 4-[(3,3-difluorocyclobutyl)methyl]-3-oxohept-6-enoate.

Molecular Properties

Compound Nameethyl 4-[(3,3-difluorocyclobutyl)methyl]-3-oxohept-6-enoate
PubChem CID129304293
Molecular FormulaC14H20F2O3
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Nameethyl 4-[(3,3-difluorocyclobutyl)methyl]-3-oxohept-6-enoate
SMILESC=CCC(CC1CC(F)(F)C1)C(=O)CC(=O)OCC
InChIInChI=1S/C14H20F2O3/c1-3-5-11(6-10-8-14(15,16)9-10)12(17)7-13(18)19-4-2/h3,10-11H,1,4-9H2,2H3
InChIKeyMITUHKZTTMSPTA-UHFFFAOYSA-N
XLogP3.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3,3-difluorocyclobutyl)methyl]-3-oxohept-6-enoate?
The IUPAC name of ethyl 4-[(3,3-difluorocyclobutyl)methyl]-3-oxohept-6-enoate (CID 129304293) is ethyl 4-[(3,3-difluorocyclobutyl)methyl]-3-oxohept-6-enoate.
What is the SMILES notation for ethyl 4-[(3,3-difluorocyclobutyl)methyl]-3-oxohept-6-enoate?
The canonical SMILES for ethyl 4-[(3,3-difluorocyclobutyl)methyl]-3-oxohept-6-enoate is C=CCC(CC1CC(F)(F)C1)C(=O)CC(=O)OCC.
What is the InChIKey of ethyl 4-[(3,3-difluorocyclobutyl)methyl]-3-oxohept-6-enoate?
The InChIKey is MITUHKZTTMSPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2O3/c1-3-5-11(6-10-8-14(15,16)9-10)12(17)7-13(18)19-4-2/h3,10-11H,1,4-9H2,2H3.
What are the key properties of ethyl 4-[(3,3-difluorocyclobutyl)methyl]-3-oxohept-6-enoate?
ethyl 4-[(3,3-difluorocyclobutyl)methyl]-3-oxohept-6-enoate has a molecular weight of 274.31 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3,3-difluorocyclobutyl)methyl]-3-oxohept-6-enoate is sourced from PubChem (CID 129304293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).