ethyl 2,2,3,3-tetrafluoro-3-(4-propylcyclohexen-1-yl)propanoate

C14H20F4O2 — CID 22993217

IUPACethyl 2,2,3,3-tetrafluoro-3-(4-propylcyclohexen-1-yl)propanoate
SMILESCCCC1CC=C(C(F)(F)C(F)(F)C(=O)OCC)CC1
InChIInChI=1S/C14H20F4O2/c1-3-5-10-6-8-11(9-7-10)13(15,16)14(17,18)12(19)20-4-2/h8,10H,3-7,9H2,1-2H3
InChIKeySZSDMTIGAPBQHB-UHFFFAOYSA-N
MW296.30 g/mol
LogP4.35
Rot. Bonds6

About ethyl 2,2,3,3-tetrafluoro-3-(4-propylcyclohexen-1-yl)propanoate

ethyl 2,2,3,3-tetrafluoro-3-(4-propylcyclohexen-1-yl)propanoate (PubChem CID 22993217) has the molecular formula C14H20F4O2 and a molecular weight of 296.30 g/mol. Its IUPAC name is ethyl 2,2,3,3-tetrafluoro-3-(4-propylcyclohexen-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 2,2,3,3-tetrafluoro-3-(4-propylcyclohexen-1-yl)propanoate
PubChem CID22993217
Molecular FormulaC14H20F4O2
Molecular Weight296.30 g/mol
Exact Mass296.14
IUPAC Nameethyl 2,2,3,3-tetrafluoro-3-(4-propylcyclohexen-1-yl)propanoate
SMILESCCCC1CC=C(C(F)(F)C(F)(F)C(=O)OCC)CC1
InChIInChI=1S/C14H20F4O2/c1-3-5-10-6-8-11(9-7-10)13(15,16)14(17,18)12(19)20-4-2/h8,10H,3-7,9H2,1-2H3
InChIKeySZSDMTIGAPBQHB-UHFFFAOYSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2,3,3-tetrafluoro-3-(4-propylcyclohexen-1-yl)propanoate?
The IUPAC name of ethyl 2,2,3,3-tetrafluoro-3-(4-propylcyclohexen-1-yl)propanoate (CID 22993217) is ethyl 2,2,3,3-tetrafluoro-3-(4-propylcyclohexen-1-yl)propanoate.
What is the SMILES notation for ethyl 2,2,3,3-tetrafluoro-3-(4-propylcyclohexen-1-yl)propanoate?
The canonical SMILES for ethyl 2,2,3,3-tetrafluoro-3-(4-propylcyclohexen-1-yl)propanoate is CCCC1CC=C(C(F)(F)C(F)(F)C(=O)OCC)CC1.
What is the InChIKey of ethyl 2,2,3,3-tetrafluoro-3-(4-propylcyclohexen-1-yl)propanoate?
The InChIKey is SZSDMTIGAPBQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F4O2/c1-3-5-10-6-8-11(9-7-10)13(15,16)14(17,18)12(19)20-4-2/h8,10H,3-7,9H2,1-2H3.
What are the key properties of ethyl 2,2,3,3-tetrafluoro-3-(4-propylcyclohexen-1-yl)propanoate?
ethyl 2,2,3,3-tetrafluoro-3-(4-propylcyclohexen-1-yl)propanoate has a molecular weight of 296.30 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,3,3-tetrafluoro-3-(4-propylcyclohexen-1-yl)propanoate is sourced from PubChem (CID 22993217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).