tert-butyl 2-benzyl-5,5-difluoropent-4-enoate

C16H20F2O2 — CID 14435758

IUPACtert-butyl 2-benzyl-5,5-difluoropent-4-enoate
SMILESCC(C)(C)OC(=O)C(CC=C(F)F)Cc1ccccc1
InChIInChI=1S/C16H20F2O2/c1-16(2,3)20-15(19)13(9-10-14(17)18)11-12-7-5-4-6-8-12/h4-8,10,13H,9,11H2,1-3H3
InChIKeyNJCBJLXQVPWROO-UHFFFAOYSA-N
MW282.33 g/mol
LogP4.36
Rot. Bonds5

About tert-butyl 2-benzyl-5,5-difluoropent-4-enoate

tert-butyl 2-benzyl-5,5-difluoropent-4-enoate (PubChem CID 14435758) has the molecular formula C16H20F2O2 and a molecular weight of 282.33 g/mol. Its IUPAC name is tert-butyl 2-benzyl-5,5-difluoropent-4-enoate.

Molecular Properties

Compound Nametert-butyl 2-benzyl-5,5-difluoropent-4-enoate
PubChem CID14435758
Molecular FormulaC16H20F2O2
Molecular Weight282.33 g/mol
Exact Mass282.14
IUPAC Nametert-butyl 2-benzyl-5,5-difluoropent-4-enoate
SMILESCC(C)(C)OC(=O)C(CC=C(F)F)Cc1ccccc1
InChIInChI=1S/C16H20F2O2/c1-16(2,3)20-15(19)13(9-10-14(17)18)11-12-7-5-4-6-8-12/h4-8,10,13H,9,11H2,1-3H3
InChIKeyNJCBJLXQVPWROO-UHFFFAOYSA-N
XLogP4.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,1-Dimethyl-2-phenylethyl butyrate
CID 24915
Iophendylate
CID 7458
Isoamyl phenylacetate
CID 7600
Methyl 3-phenylpropionate
CID 7643
Ethyl 3-phenylpropionate
CID 16237
Isobutyl phenylacetate
CID 60998
Phenethyl octanoate
CID 229888
Ethyl 4-phenylbutanoate
CID 61452
3-Phenyl propyl hexanoate
CID 221417
Octyl phenylacetate
CID 61050
2-Methyl-4-phenyl-2-butyl acetate
CID 7633
Citronellyl phenylacetate
CID 8767

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzyl-5,5-difluoropent-4-enoate?
The IUPAC name of tert-butyl 2-benzyl-5,5-difluoropent-4-enoate (CID 14435758) is tert-butyl 2-benzyl-5,5-difluoropent-4-enoate.
What is the SMILES notation for tert-butyl 2-benzyl-5,5-difluoropent-4-enoate?
The canonical SMILES for tert-butyl 2-benzyl-5,5-difluoropent-4-enoate is CC(C)(C)OC(=O)C(CC=C(F)F)Cc1ccccc1.
What is the InChIKey of tert-butyl 2-benzyl-5,5-difluoropent-4-enoate?
The InChIKey is NJCBJLXQVPWROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2O2/c1-16(2,3)20-15(19)13(9-10-14(17)18)11-12-7-5-4-6-8-12/h4-8,10,13H,9,11H2,1-3H3.
What are the key properties of tert-butyl 2-benzyl-5,5-difluoropent-4-enoate?
tert-butyl 2-benzyl-5,5-difluoropent-4-enoate has a molecular weight of 282.33 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzyl-5,5-difluoropent-4-enoate is sourced from PubChem (CID 14435758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).