octan-2-yl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C18H23F3O2 — CID 5375557

IUPACoctan-2-yl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCCCCCC(C)OC(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H23F3O2/c1-3-4-5-6-8-14(2)23-17(22)12-11-15-9-7-10-16(13-15)18(19,20)21/h7,9-14H,3-6,8H2,1-2H3/b12-11+
InChIKeyLBLZVNUDBXCKFD-VAWYXSNFSA-N
MW328.37 g/mol
LogP5.62
Rot. Bonds8

About octan-2-yl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

octan-2-yl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 5375557) has the molecular formula C18H23F3O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is octan-2-yl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameoctan-2-yl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID5375557
Molecular FormulaC18H23F3O2
Molecular Weight328.37 g/mol
Exact Mass328.17
IUPAC Nameoctan-2-yl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCCCCCC(C)OC(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H23F3O2/c1-3-4-5-6-8-14(2)23-17(22)12-11-15-9-7-10-16(13-15)18(19,20)21/h7,9-14H,3-6,8H2,1-2H3/b12-11+
InChIKeyLBLZVNUDBXCKFD-VAWYXSNFSA-N
XLogP5.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.37
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octan-2-yl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of octan-2-yl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 5375557) is octan-2-yl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for octan-2-yl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for octan-2-yl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is CCCCCCC(C)OC(=O)/C=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of octan-2-yl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is LBLZVNUDBXCKFD-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H23F3O2/c1-3-4-5-6-8-14(2)23-17(22)12-11-15-9-7-10-16(13-15)18(19,20)21/h7,9-14H,3-6,8H2,1-2H3/b12-11+.
What are the key properties of octan-2-yl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
octan-2-yl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 328.37 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 5375557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).