(6Z,9Z,12Z,15Z,18Z)-1,1,1-trifluorohenicosa-6,9,12,15,18-pentaen-2-one

C21H29F3O — CID 10309001

IUPAC(6Z,9Z,12Z,15Z,18Z)-1,1,1-trifluorohenicosa-6,9,12,15,18-pentaen-2-one
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)C(F)(F)F
InChIInChI=1S/C21H29F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(25)21(22,23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-
InChIKeyLNUFRTYIFSJFTP-JLNKQSITSA-N
MW354.46 g/mol
LogP7.04
Rot. Bonds13

About (6Z,9Z,12Z,15Z,18Z)-1,1,1-trifluorohenicosa-6,9,12,15,18-pentaen-2-one

(6Z,9Z,12Z,15Z,18Z)-1,1,1-trifluorohenicosa-6,9,12,15,18-pentaen-2-one (PubChem CID 10309001) has the molecular formula C21H29F3O and a molecular weight of 354.46 g/mol. Its IUPAC name is (6Z,9Z,12Z,15Z,18Z)-1,1,1-trifluorohenicosa-6,9,12,15,18-pentaen-2-one.

Molecular Properties

Compound Name(6Z,9Z,12Z,15Z,18Z)-1,1,1-trifluorohenicosa-6,9,12,15,18-pentaen-2-one
PubChem CID10309001
Molecular FormulaC21H29F3O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name(6Z,9Z,12Z,15Z,18Z)-1,1,1-trifluorohenicosa-6,9,12,15,18-pentaen-2-one
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)C(F)(F)F
InChIInChI=1S/C21H29F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(25)21(22,23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-
InChIKeyLNUFRTYIFSJFTP-JLNKQSITSA-N
XLogP7.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.46
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6Z,9Z,12Z,15Z,18Z)-1,1,1-trifluorohenicosa-6,9,12,15,18-pentaen-2-one?
The IUPAC name of (6Z,9Z,12Z,15Z,18Z)-1,1,1-trifluorohenicosa-6,9,12,15,18-pentaen-2-one (CID 10309001) is (6Z,9Z,12Z,15Z,18Z)-1,1,1-trifluorohenicosa-6,9,12,15,18-pentaen-2-one.
What is the SMILES notation for (6Z,9Z,12Z,15Z,18Z)-1,1,1-trifluorohenicosa-6,9,12,15,18-pentaen-2-one?
The canonical SMILES for (6Z,9Z,12Z,15Z,18Z)-1,1,1-trifluorohenicosa-6,9,12,15,18-pentaen-2-one is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)C(F)(F)F.
What is the InChIKey of (6Z,9Z,12Z,15Z,18Z)-1,1,1-trifluorohenicosa-6,9,12,15,18-pentaen-2-one?
The InChIKey is LNUFRTYIFSJFTP-JLNKQSITSA-N. The full InChI is InChI=1S/C21H29F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(25)21(22,23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-.
What are the key properties of (6Z,9Z,12Z,15Z,18Z)-1,1,1-trifluorohenicosa-6,9,12,15,18-pentaen-2-one?
(6Z,9Z,12Z,15Z,18Z)-1,1,1-trifluorohenicosa-6,9,12,15,18-pentaen-2-one has a molecular weight of 354.46 g/mol, XLogP of 7.04, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,9Z,12Z,15Z,18Z)-1,1,1-trifluorohenicosa-6,9,12,15,18-pentaen-2-one is sourced from PubChem (CID 10309001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).