[4-methyl-4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxymethyl)-5-(2,4,4-trimethylhexan-2-yloxy)pentan-2-yl] 4-aminobenzoate

C29H42F9NO4 — CID 170078519

IUPAC[4-methyl-4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxymethyl)-5-(2,4,4-trimethylhexan-2-yloxy)pentan-2-yl] 4-aminobenzoate
SMILESCCC(C)(C)CC(C)(C)OCC(C)(COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(C)OC(=O)c1ccc(N)cc1
InChIInChI=1S/C29H42F9NO4/c1-8-23(3,4)16-24(5,6)42-18-25(7,15-19(2)43-22(40)20-9-11-21(39)12-10-20)17-41-14-13-26(30,31)27(32,33)28(34,35)29(36,37)38/h9-12,19H,8,13-18,39H2,1-7H3
InChIKeyQRRVEAZMQHSMRU-UHFFFAOYSA-N
MW639.64 g/mol
LogP8.71
Rot. Bonds17

About [4-methyl-4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxymethyl)-5-(2,4,4-trimethylhexan-2-yloxy)pentan-2-yl] 4-aminobenzoate

[4-methyl-4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxymethyl)-5-(2,4,4-trimethylhexan-2-yloxy)pentan-2-yl] 4-aminobenzoate (PubChem CID 170078519) has the molecular formula C29H42F9NO4 and a molecular weight of 639.64 g/mol. Its IUPAC name is [4-methyl-4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxymethyl)-5-(2,4,4-trimethylhexan-2-yloxy)pentan-2-yl] 4-aminobenzoate.

Molecular Properties

Compound Name[4-methyl-4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxymethyl)-5-(2,4,4-trimethylhexan-2-yloxy)pentan-2-yl] 4-aminobenzoate
PubChem CID170078519
Molecular FormulaC29H42F9NO4
Molecular Weight639.64 g/mol
Exact Mass639.30
IUPAC Name[4-methyl-4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxymethyl)-5-(2,4,4-trimethylhexan-2-yloxy)pentan-2-yl] 4-aminobenzoate
SMILESCCC(C)(C)CC(C)(C)OCC(C)(COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(C)OC(=O)c1ccc(N)cc1
InChIInChI=1S/C29H42F9NO4/c1-8-23(3,4)16-24(5,6)42-18-25(7,15-19(2)43-22(40)20-9-11-21(39)12-10-20)17-41-14-13-26(30,31)27(32,33)28(34,35)29(36,37)38/h9-12,19H,8,13-18,39H2,1-7H3
InChIKeyQRRVEAZMQHSMRU-UHFFFAOYSA-N
XLogP8.71
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.64
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-methyl-4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxymethyl)-5-(2,4,4-trimethylhexan-2-yloxy)pentan-2-yl] 4-aminobenzoate with MolForge

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Related Compounds

[4-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)-5-(2,4,4-trimethylhexan-2-yloxy)pentan-2-yl] 4-aminobenzoate
CID 170078534
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl 4-hydroxybenzoate
CID 139711374
3-(4-aminobenzoyl)oxybutyl 4-aminobenzoate
CID 13188750
[4-[(2S)-nonan-2-yl]oxycarbonylphenyl] 4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenyl]benzoate
CID 101363344
propyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxy)benzoate
CID 100925132
4-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate
CID 89468025
3,3,4,4,5,5,6,6,6-nonafluorohexyl benzoate
CID 87321833
1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate
CID 89467626
[4-[4-[(2S)-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1-oxopropan-2-yl]oxyphenoxy]carbonylphenyl] 4-pentoxybenzoate
CID 102345272
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate
CID 88853269
octyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzoate
CID 100925120
[4-[(2S)-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1-oxopropan-2-yl]oxyphenyl] 4-octoxybenzoate
CID 102345268

Frequently Asked Questions

What is the IUPAC name of [4-methyl-4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxymethyl)-5-(2,4,4-trimethylhexan-2-yloxy)pentan-2-yl] 4-aminobenzoate?
The IUPAC name of [4-methyl-4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxymethyl)-5-(2,4,4-trimethylhexan-2-yloxy)pentan-2-yl] 4-aminobenzoate (CID 170078519) is [4-methyl-4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxymethyl)-5-(2,4,4-trimethylhexan-2-yloxy)pentan-2-yl] 4-aminobenzoate.
What is the SMILES notation for [4-methyl-4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxymethyl)-5-(2,4,4-trimethylhexan-2-yloxy)pentan-2-yl] 4-aminobenzoate?
The canonical SMILES for [4-methyl-4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxymethyl)-5-(2,4,4-trimethylhexan-2-yloxy)pentan-2-yl] 4-aminobenzoate is CCC(C)(C)CC(C)(C)OCC(C)(COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(C)OC(=O)c1ccc(N)cc1.
What is the InChIKey of [4-methyl-4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxymethyl)-5-(2,4,4-trimethylhexan-2-yloxy)pentan-2-yl] 4-aminobenzoate?
The InChIKey is QRRVEAZMQHSMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42F9NO4/c1-8-23(3,4)16-24(5,6)42-18-25(7,15-19(2)43-22(40)20-9-11-21(39)12-10-20)17-41-14-13-26(30,31)27(32,33)28(34,35)29(36,37)38/h9-12,19H,8,13-18,39H2,1-7H3.
What are the key properties of [4-methyl-4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxymethyl)-5-(2,4,4-trimethylhexan-2-yloxy)pentan-2-yl] 4-aminobenzoate?
[4-methyl-4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxymethyl)-5-(2,4,4-trimethylhexan-2-yloxy)pentan-2-yl] 4-aminobenzoate has a molecular weight of 639.64 g/mol, XLogP of 8.71, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxymethyl)-5-(2,4,4-trimethylhexan-2-yloxy)pentan-2-yl] 4-aminobenzoate is sourced from PubChem (CID 170078519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).