2-[2-(4-tert-butylphenyl)propyl]-4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]carbonyl-2,4-dimethylhexanoic acid

C27H36F6O6 — CID 155645489

IUPAC2-[2-(4-tert-butylphenyl)propyl]-4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]carbonyl-2,4-dimethylhexanoic acid
SMILESCCC(C)(CC(C)(CC(C)c1ccc(C(C)(C)C)cc1)C(=O)O)C(=O)OCC(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H36F6O6/c1-8-24(6,22(37)38-14-19(34)39-20(26(28,29)30)27(31,32)33)15-25(7,21(35)36)13-16(2)17-9-11-18(12-10-17)23(3,4)5/h9-12,16,20H,8,13-15H2,1-7H3,(H,35,36)
InChIKeyUPNBMCSEIVONJO-UHFFFAOYSA-N
MW570.57 g/mol
LogP6.95
Rot. Bonds11

About 2-[2-(4-tert-butylphenyl)propyl]-4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]carbonyl-2,4-dimethylhexanoic acid

2-[2-(4-tert-butylphenyl)propyl]-4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]carbonyl-2,4-dimethylhexanoic acid (PubChem CID 155645489) has the molecular formula C27H36F6O6 and a molecular weight of 570.57 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)propyl]-4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]carbonyl-2,4-dimethylhexanoic acid.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)propyl]-4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]carbonyl-2,4-dimethylhexanoic acid
PubChem CID155645489
Molecular FormulaC27H36F6O6
Molecular Weight570.57 g/mol
Exact Mass570.24
IUPAC Name2-[2-(4-tert-butylphenyl)propyl]-4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]carbonyl-2,4-dimethylhexanoic acid
SMILESCCC(C)(CC(C)(CC(C)c1ccc(C(C)(C)C)cc1)C(=O)O)C(=O)OCC(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H36F6O6/c1-8-24(6,22(37)38-14-19(34)39-20(26(28,29)30)27(31,32)33)15-25(7,21(35)36)13-16(2)17-9-11-18(12-10-17)23(3,4)5/h9-12,16,20H,8,13-15H2,1-7H3,(H,35,36)
InChIKeyUPNBMCSEIVONJO-UHFFFAOYSA-N
XLogP6.95
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.57
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-(4-tert-butylphenyl)propyl]-4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]carbonyl-2,4-dimethylhexanoic acid with MolForge

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Related Compounds

ethyl (2R)-2-hydroxy-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)pent-4-enoate
CID 102288387
ethyl (2R)-4-(4-ethylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate
CID 102589699
ethyl (2R)-4-(4-tert-butylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate
CID 135055785
Ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-(2-phenylethyl)nonanoate
CID 162347902
Ethyl 4,5,5,5-tetrafluoro-2-hydroxy-2-(2-phenylethyl)-4-(trifluoromethyl)pentanoate
CID 162348237
Ethyl 4,4,4-trifluoro-2-hydroxy-3-methyl-2-(2-phenylethyl)butanoate
CID 11208910
Dipropan-2-yl 2-oxo-4-[4-(trifluoromethyl)phenyl]pentanedioate
CID 70677880
2-Hydroxy-4-phenyl-2-trifluoromethyl-valeric acid ethyl ester
CID 17935608
2-Hydroxy-4-methyl-2-trifluoromethyl-4-(4-vinylphenyl)-valeric acid ethyl ester
CID 17935614
2-Hydroxy-4-methyl-4-phenyl-2-trifluoromethylpentanoic acid ethyl ester
CID 17935621
4-(2,5-Difluorophenyl)-2-hydroxy-4-methyl-2-trifluoromethyl-valeric acid ethyl ester
CID 17989210
Ethyl-2-hydroxy-3-(1-phenylcyclohexyl)-2-(trifluoromethyl)-propionate
CID 17989236

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)propyl]-4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]carbonyl-2,4-dimethylhexanoic acid?
The IUPAC name of 2-[2-(4-tert-butylphenyl)propyl]-4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]carbonyl-2,4-dimethylhexanoic acid (CID 155645489) is 2-[2-(4-tert-butylphenyl)propyl]-4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]carbonyl-2,4-dimethylhexanoic acid.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)propyl]-4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]carbonyl-2,4-dimethylhexanoic acid?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)propyl]-4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]carbonyl-2,4-dimethylhexanoic acid is CCC(C)(CC(C)(CC(C)c1ccc(C(C)(C)C)cc1)C(=O)O)C(=O)OCC(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)propyl]-4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]carbonyl-2,4-dimethylhexanoic acid?
The InChIKey is UPNBMCSEIVONJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F6O6/c1-8-24(6,22(37)38-14-19(34)39-20(26(28,29)30)27(31,32)33)15-25(7,21(35)36)13-16(2)17-9-11-18(12-10-17)23(3,4)5/h9-12,16,20H,8,13-15H2,1-7H3,(H,35,36).
What are the key properties of 2-[2-(4-tert-butylphenyl)propyl]-4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]carbonyl-2,4-dimethylhexanoic acid?
2-[2-(4-tert-butylphenyl)propyl]-4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]carbonyl-2,4-dimethylhexanoic acid has a molecular weight of 570.57 g/mol, XLogP of 6.95, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)propyl]-4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]carbonyl-2,4-dimethylhexanoic acid is sourced from PubChem (CID 155645489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).