[4-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)-5-(2,4,4-trimethylhexan-2-yloxy)pentan-2-yl] 4-aminobenzoate

C26H40F5NO4 — CID 170078534

IUPAC[4-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)-5-(2,4,4-trimethylhexan-2-yloxy)pentan-2-yl] 4-aminobenzoate
SMILESCCC(C)(C)CC(C)(C)OCC(C)(COCC(F)(F)C(F)(F)F)CC(C)OC(=O)c1ccc(N)cc1
InChIInChI=1S/C26H40F5NO4/c1-8-22(3,4)14-23(5,6)35-16-24(7,15-34-17-25(27,28)26(29,30)31)13-18(2)36-21(33)19-9-11-20(32)12-10-19/h9-12,18H,8,13-17,32H2,1-7H3
InChIKeyAIZZJSYIIFIBKN-UHFFFAOYSA-N
MW525.60 g/mol
LogP7.05
Rot. Bonds14

About [4-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)-5-(2,4,4-trimethylhexan-2-yloxy)pentan-2-yl] 4-aminobenzoate

[4-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)-5-(2,4,4-trimethylhexan-2-yloxy)pentan-2-yl] 4-aminobenzoate (PubChem CID 170078534) has the molecular formula C26H40F5NO4 and a molecular weight of 525.60 g/mol. Its IUPAC name is [4-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)-5-(2,4,4-trimethylhexan-2-yloxy)pentan-2-yl] 4-aminobenzoate.

Molecular Properties

Compound Name[4-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)-5-(2,4,4-trimethylhexan-2-yloxy)pentan-2-yl] 4-aminobenzoate
PubChem CID170078534
Molecular FormulaC26H40F5NO4
Molecular Weight525.60 g/mol
Exact Mass525.29
IUPAC Name[4-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)-5-(2,4,4-trimethylhexan-2-yloxy)pentan-2-yl] 4-aminobenzoate
SMILESCCC(C)(C)CC(C)(C)OCC(C)(COCC(F)(F)C(F)(F)F)CC(C)OC(=O)c1ccc(N)cc1
InChIInChI=1S/C26H40F5NO4/c1-8-22(3,4)14-23(5,6)35-16-24(7,15-34-17-25(27,28)26(29,30)31)13-18(2)36-21(33)19-9-11-20(32)12-10-19/h9-12,18H,8,13-17,32H2,1-7H3
InChIKeyAIZZJSYIIFIBKN-UHFFFAOYSA-N
XLogP7.05
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)-5-(2,4,4-trimethylhexan-2-yloxy)pentan-2-yl] 4-aminobenzoate?
The IUPAC name of [4-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)-5-(2,4,4-trimethylhexan-2-yloxy)pentan-2-yl] 4-aminobenzoate (CID 170078534) is [4-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)-5-(2,4,4-trimethylhexan-2-yloxy)pentan-2-yl] 4-aminobenzoate.
What is the SMILES notation for [4-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)-5-(2,4,4-trimethylhexan-2-yloxy)pentan-2-yl] 4-aminobenzoate?
The canonical SMILES for [4-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)-5-(2,4,4-trimethylhexan-2-yloxy)pentan-2-yl] 4-aminobenzoate is CCC(C)(C)CC(C)(C)OCC(C)(COCC(F)(F)C(F)(F)F)CC(C)OC(=O)c1ccc(N)cc1.
What is the InChIKey of [4-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)-5-(2,4,4-trimethylhexan-2-yloxy)pentan-2-yl] 4-aminobenzoate?
The InChIKey is AIZZJSYIIFIBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40F5NO4/c1-8-22(3,4)14-23(5,6)35-16-24(7,15-34-17-25(27,28)26(29,30)31)13-18(2)36-21(33)19-9-11-20(32)12-10-19/h9-12,18H,8,13-17,32H2,1-7H3.
What are the key properties of [4-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)-5-(2,4,4-trimethylhexan-2-yloxy)pentan-2-yl] 4-aminobenzoate?
[4-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)-5-(2,4,4-trimethylhexan-2-yloxy)pentan-2-yl] 4-aminobenzoate has a molecular weight of 525.60 g/mol, XLogP of 7.05, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)-5-(2,4,4-trimethylhexan-2-yloxy)pentan-2-yl] 4-aminobenzoate is sourced from PubChem (CID 170078534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).