(E)-16,16,16-trifluoro-6-methyl-1-propoxyhexadec-7-ene

C20H37F3O — CID 155015018

IUPAC(E)-16,16,16-trifluoro-6-methyl-1-propoxyhexadec-7-ene
SMILESCCCOCCCCCC(C)/C=C/CCCCCCCC(F)(F)F
InChIInChI=1S/C20H37F3O/c1-3-17-24-18-13-9-11-15-19(2)14-10-7-5-4-6-8-12-16-20(21,22)23/h10,14,19H,3-9,11-13,15-18H2,1-2H3/b14-10+
InChIKeyIPPVSMBHEYCXMB-GXDHUFHOSA-N
MW350.51 g/mol
LogP7.46
Rot. Bonds16

About (E)-16,16,16-trifluoro-6-methyl-1-propoxyhexadec-7-ene

(E)-16,16,16-trifluoro-6-methyl-1-propoxyhexadec-7-ene (PubChem CID 155015018) has the molecular formula C20H37F3O and a molecular weight of 350.51 g/mol. Its IUPAC name is (E)-16,16,16-trifluoro-6-methyl-1-propoxyhexadec-7-ene.

Molecular Properties

Compound Name(E)-16,16,16-trifluoro-6-methyl-1-propoxyhexadec-7-ene
PubChem CID155015018
Molecular FormulaC20H37F3O
Molecular Weight350.51 g/mol
Exact Mass350.28
IUPAC Name(E)-16,16,16-trifluoro-6-methyl-1-propoxyhexadec-7-ene
SMILESCCCOCCCCCC(C)/C=C/CCCCCCCC(F)(F)F
InChIInChI=1S/C20H37F3O/c1-3-17-24-18-13-9-11-15-19(2)14-10-7-5-4-6-8-12-16-20(21,22)23/h10,14,19H,3-9,11-13,15-18H2,1-2H3/b14-10+
InChIKeyIPPVSMBHEYCXMB-GXDHUFHOSA-N
XLogP7.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.51
LogP ≤ 57.46
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'}

Analyze (E)-16,16,16-trifluoro-6-methyl-1-propoxyhexadec-7-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-16,16,16-trifluoro-6-methyl-1-propoxyhexadec-7-ene?
The IUPAC name of (E)-16,16,16-trifluoro-6-methyl-1-propoxyhexadec-7-ene (CID 155015018) is (E)-16,16,16-trifluoro-6-methyl-1-propoxyhexadec-7-ene.
What is the SMILES notation for (E)-16,16,16-trifluoro-6-methyl-1-propoxyhexadec-7-ene?
The canonical SMILES for (E)-16,16,16-trifluoro-6-methyl-1-propoxyhexadec-7-ene is CCCOCCCCCC(C)/C=C/CCCCCCCC(F)(F)F.
What is the InChIKey of (E)-16,16,16-trifluoro-6-methyl-1-propoxyhexadec-7-ene?
The InChIKey is IPPVSMBHEYCXMB-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H37F3O/c1-3-17-24-18-13-9-11-15-19(2)14-10-7-5-4-6-8-12-16-20(21,22)23/h10,14,19H,3-9,11-13,15-18H2,1-2H3/b14-10+.
What are the key properties of (E)-16,16,16-trifluoro-6-methyl-1-propoxyhexadec-7-ene?
(E)-16,16,16-trifluoro-6-methyl-1-propoxyhexadec-7-ene has a molecular weight of 350.51 g/mol, XLogP of 7.46, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-16,16,16-trifluoro-6-methyl-1-propoxyhexadec-7-ene is sourced from PubChem (CID 155015018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).