ethyl 4-(difluoromethyl)-2-ethenylhexanoate

C11H18F2O2 — CID 89232567

IUPACethyl 4-(difluoromethyl)-2-ethenylhexanoate
SMILESC=CC(CC(CC)C(F)F)C(=O)OCC
InChIInChI=1S/C11H18F2O2/c1-4-8(10(12)13)7-9(5-2)11(14)15-6-3/h5,8-10H,2,4,6-7H2,1,3H3
InChIKeyRXWDILDYSZGKIT-UHFFFAOYSA-N
MW220.26 g/mol
LogP3.03
Rot. Bonds7

About ethyl 4-(difluoromethyl)-2-ethenylhexanoate

ethyl 4-(difluoromethyl)-2-ethenylhexanoate (PubChem CID 89232567) has the molecular formula C11H18F2O2 and a molecular weight of 220.26 g/mol. Its IUPAC name is ethyl 4-(difluoromethyl)-2-ethenylhexanoate.

Molecular Properties

Compound Nameethyl 4-(difluoromethyl)-2-ethenylhexanoate
PubChem CID89232567
Molecular FormulaC11H18F2O2
Molecular Weight220.26 g/mol
Exact Mass220.13
IUPAC Nameethyl 4-(difluoromethyl)-2-ethenylhexanoate
SMILESC=CC(CC(CC)C(F)F)C(=O)OCC
InChIInChI=1S/C11H18F2O2/c1-4-8(10(12)13)7-9(5-2)11(14)15-6-3/h5,8-10H,2,4,6-7H2,1,3H3
InChIKeyRXWDILDYSZGKIT-UHFFFAOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(difluoromethyl)-2-ethenylhexanoate?
The IUPAC name of ethyl 4-(difluoromethyl)-2-ethenylhexanoate (CID 89232567) is ethyl 4-(difluoromethyl)-2-ethenylhexanoate.
What is the SMILES notation for ethyl 4-(difluoromethyl)-2-ethenylhexanoate?
The canonical SMILES for ethyl 4-(difluoromethyl)-2-ethenylhexanoate is C=CC(CC(CC)C(F)F)C(=O)OCC.
What is the InChIKey of ethyl 4-(difluoromethyl)-2-ethenylhexanoate?
The InChIKey is RXWDILDYSZGKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O2/c1-4-8(10(12)13)7-9(5-2)11(14)15-6-3/h5,8-10H,2,4,6-7H2,1,3H3.
What are the key properties of ethyl 4-(difluoromethyl)-2-ethenylhexanoate?
ethyl 4-(difluoromethyl)-2-ethenylhexanoate has a molecular weight of 220.26 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(difluoromethyl)-2-ethenylhexanoate is sourced from PubChem (CID 89232567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).