1-O-tetradecyl 5-O-[[4-(trifluoromethoxy)phenyl]methyl] pentanedioate

C27H41F3O5 — CID 91708662

IUPAC1-O-tetradecyl 5-O-[[4-(trifluoromethoxy)phenyl]methyl] pentanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H41F3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-33-25(31)15-14-16-26(32)34-22-23-17-19-24(20-18-23)35-27(28,29)30/h17-20H,2-16,21-22H2,1H3
InChIKeyFBZPIWQUELOTPV-UHFFFAOYSA-N
MW502.61 g/mol
LogP8.04
Rot. Bonds20

About 1-O-tetradecyl 5-O-[[4-(trifluoromethoxy)phenyl]methyl] pentanedioate

1-O-tetradecyl 5-O-[[4-(trifluoromethoxy)phenyl]methyl] pentanedioate (PubChem CID 91708662) has the molecular formula C27H41F3O5 and a molecular weight of 502.61 g/mol. Its IUPAC name is 1-O-tetradecyl 5-O-[[4-(trifluoromethoxy)phenyl]methyl] pentanedioate.

Molecular Properties

Compound Name1-O-tetradecyl 5-O-[[4-(trifluoromethoxy)phenyl]methyl] pentanedioate
PubChem CID91708662
Molecular FormulaC27H41F3O5
Molecular Weight502.61 g/mol
Exact Mass502.29
IUPAC Name1-O-tetradecyl 5-O-[[4-(trifluoromethoxy)phenyl]methyl] pentanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H41F3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-33-25(31)15-14-16-26(32)34-22-23-17-19-24(20-18-23)35-27(28,29)30/h17-20H,2-16,21-22H2,1H3
InChIKeyFBZPIWQUELOTPV-UHFFFAOYSA-N
XLogP8.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-tetradecyl 5-O-[[4-(trifluoromethoxy)phenyl]methyl] pentanedioate with MolForge

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

Launch Full Analysis

Related Compounds

1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate
CID 91703811
5-O-[(4-bromophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708472
10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate
CID 91703763
1-O-nonyl 10-O-[(4-phenoxyphenyl)methyl] decanedioate
CID 91732980
1-O-butyl 10-O-[(4-methylphenyl)methyl] decanedioate
CID 91703762
5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate
CID 91707978
4-O-benzyl 1-O-octyl butanedioate
CID 528266
1-O-hexyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate
CID 91719069
5-O-[(3-fluorophenyl)methyl] 1-O-undecyl pentanedioate
CID 91707222
5-O-hexadecyl 1-O-octyl pentanedioate
CID 91709211
5-O-octyl 1-O-pentyl pentanedioate
CID 91708687
1-O-hexyl 5-O-tetradecyl pentanedioate
CID 91705533

Frequently Asked Questions

What is the IUPAC name of 1-O-tetradecyl 5-O-[[4-(trifluoromethoxy)phenyl]methyl] pentanedioate?
The IUPAC name of 1-O-tetradecyl 5-O-[[4-(trifluoromethoxy)phenyl]methyl] pentanedioate (CID 91708662) is 1-O-tetradecyl 5-O-[[4-(trifluoromethoxy)phenyl]methyl] pentanedioate.
What is the SMILES notation for 1-O-tetradecyl 5-O-[[4-(trifluoromethoxy)phenyl]methyl] pentanedioate?
The canonical SMILES for 1-O-tetradecyl 5-O-[[4-(trifluoromethoxy)phenyl]methyl] pentanedioate is CCCCCCCCCCCCCCOC(=O)CCCC(=O)OCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-O-tetradecyl 5-O-[[4-(trifluoromethoxy)phenyl]methyl] pentanedioate?
The InChIKey is FBZPIWQUELOTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41F3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-33-25(31)15-14-16-26(32)34-22-23-17-19-24(20-18-23)35-27(28,29)30/h17-20H,2-16,21-22H2,1H3.
What are the key properties of 1-O-tetradecyl 5-O-[[4-(trifluoromethoxy)phenyl]methyl] pentanedioate?
1-O-tetradecyl 5-O-[[4-(trifluoromethoxy)phenyl]methyl] pentanedioate has a molecular weight of 502.61 g/mol, XLogP of 8.04, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tetradecyl 5-O-[[4-(trifluoromethoxy)phenyl]methyl] pentanedioate is sourced from PubChem (CID 91708662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).