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

C27H41F3O2 — CID 5353027

IUPACheptadecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H41F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-32-26(31)21-20-24-18-17-19-25(23-24)27(28,29)30/h17-21,23H,2-16,22H2,1H3/b21-20+
InChIKeyPJHBINDYCZVCPL-QZQOTICOSA-N
MW454.62 g/mol
LogP9.13
Rot. Bonds18

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

heptadecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 5353027) has the molecular formula C27H41F3O2 and a molecular weight of 454.62 g/mol. Its IUPAC name is heptadecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameheptadecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID5353027
Molecular FormulaC27H41F3O2
Molecular Weight454.62 g/mol
Exact Mass454.31
IUPAC Nameheptadecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H41F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-32-26(31)21-20-24-18-17-19-25(23-24)27(28,29)30/h17-21,23H,2-16,22H2,1H3/b21-20+
InChIKeyPJHBINDYCZVCPL-QZQOTICOSA-N
XLogP9.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 59.13
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 heptadecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of heptadecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 5353027) is heptadecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for heptadecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for heptadecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is CCCCCCCCCCCCCCCCCOC(=O)/C=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of heptadecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is PJHBINDYCZVCPL-QZQOTICOSA-N. The full InChI is InChI=1S/C27H41F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-32-26(31)21-20-24-18-17-19-25(23-24)27(28,29)30/h17-21,23H,2-16,22H2,1H3/b21-20+.
What are the key properties of heptadecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
heptadecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 454.62 g/mol, XLogP of 9.13, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 5353027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).