3,3-difluoronon-1-en-4-yl prop-2-enoate

C12H18F2O2 — CID 71417609

IUPAC3,3-difluoronon-1-en-4-yl prop-2-enoate
SMILESC=CC(=O)OC(CCCCC)C(F)(F)C=C
InChIInChI=1S/C12H18F2O2/c1-4-7-8-9-10(12(13,14)6-3)16-11(15)5-2/h5-6,10H,2-4,7-9H2,1H3
InChIKeyZRTTYAGOKSAATL-UHFFFAOYSA-N
MW232.27 g/mol
LogP3.49
Rot. Bonds8

About 3,3-difluoronon-1-en-4-yl prop-2-enoate

3,3-difluoronon-1-en-4-yl prop-2-enoate (PubChem CID 71417609) has the molecular formula C12H18F2O2 and a molecular weight of 232.27 g/mol. Its IUPAC name is 3,3-difluoronon-1-en-4-yl prop-2-enoate.

Molecular Properties

Compound Name3,3-difluoronon-1-en-4-yl prop-2-enoate
PubChem CID71417609
Molecular FormulaC12H18F2O2
Molecular Weight232.27 g/mol
Exact Mass232.13
IUPAC Name3,3-difluoronon-1-en-4-yl prop-2-enoate
SMILESC=CC(=O)OC(CCCCC)C(F)(F)C=C
InChIInChI=1S/C12H18F2O2/c1-4-7-8-9-10(12(13,14)6-3)16-11(15)5-2/h5-6,10H,2-4,7-9H2,1H3
InChIKeyZRTTYAGOKSAATL-UHFFFAOYSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoronon-1-en-4-yl prop-2-enoate?
The IUPAC name of 3,3-difluoronon-1-en-4-yl prop-2-enoate (CID 71417609) is 3,3-difluoronon-1-en-4-yl prop-2-enoate.
What is the SMILES notation for 3,3-difluoronon-1-en-4-yl prop-2-enoate?
The canonical SMILES for 3,3-difluoronon-1-en-4-yl prop-2-enoate is C=CC(=O)OC(CCCCC)C(F)(F)C=C.
What is the InChIKey of 3,3-difluoronon-1-en-4-yl prop-2-enoate?
The InChIKey is ZRTTYAGOKSAATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O2/c1-4-7-8-9-10(12(13,14)6-3)16-11(15)5-2/h5-6,10H,2-4,7-9H2,1H3.
What are the key properties of 3,3-difluoronon-1-en-4-yl prop-2-enoate?
3,3-difluoronon-1-en-4-yl prop-2-enoate has a molecular weight of 232.27 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoronon-1-en-4-yl prop-2-enoate is sourced from PubChem (CID 71417609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).