[3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(2-methylheptan-2-yl)phenyl]propan-2-yl]-2-(2-methylhexan-2-yl)phenoxy]-2-hydroxypropyl] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate

C51H80F6O5 — CID 146321369

IUPAC[3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(2-methylheptan-2-yl)phenyl]propan-2-yl]-2-(2-methylhexan-2-yl)phenoxy]-2-hydroxypropyl] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate
SMILESCCCCCC(C)(C)c1cc(C(c2ccc(OCC(O)COC(=O)C(CCC(C)CC(C)(C)C)C(C)CC(C)(C)C)c(C(C)(C)CCCC)c2)(C(F)(F)F)C(F)(F)F)ccc1O
InChIInChI=1S/C51H80F6O5/c1-15-17-19-27-47(11,12)40-28-36(21-24-42(40)59)49(50(52,53)54,51(55,56)57)37-22-25-43(41(29-37)48(13,14)26-18-16-2)61-32-38(58)33-62-44(60)39(35(4)31-46(8,9)10)23-20-34(3)30-45(5,6)7/h21-22,24-25,28-29,34-35,38-39,58-59H,15-20,23,26-27,30-33H2,1-14H3
InChIKeyZJDSJMLHQBULRY-UHFFFAOYSA-N
MW887.18 g/mol
LogP14.95
Rot. Bonds23

About [3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(2-methylheptan-2-yl)phenyl]propan-2-yl]-2-(2-methylhexan-2-yl)phenoxy]-2-hydroxypropyl] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate

[3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(2-methylheptan-2-yl)phenyl]propan-2-yl]-2-(2-methylhexan-2-yl)phenoxy]-2-hydroxypropyl] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate (PubChem CID 146321369) has the molecular formula C51H80F6O5 and a molecular weight of 887.18 g/mol. Its IUPAC name is [3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(2-methylheptan-2-yl)phenyl]propan-2-yl]-2-(2-methylhexan-2-yl)phenoxy]-2-hydroxypropyl] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate.

Molecular Properties

Compound Name[3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(2-methylheptan-2-yl)phenyl]propan-2-yl]-2-(2-methylhexan-2-yl)phenoxy]-2-hydroxypropyl] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate
PubChem CID146321369
Molecular FormulaC51H80F6O5
Molecular Weight887.18 g/mol
Exact Mass886.59
IUPAC Name[3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(2-methylheptan-2-yl)phenyl]propan-2-yl]-2-(2-methylhexan-2-yl)phenoxy]-2-hydroxypropyl] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate
SMILESCCCCCC(C)(C)c1cc(C(c2ccc(OCC(O)COC(=O)C(CCC(C)CC(C)(C)C)C(C)CC(C)(C)C)c(C(C)(C)CCCC)c2)(C(F)(F)F)C(F)(F)F)ccc1O
InChIInChI=1S/C51H80F6O5/c1-15-17-19-27-47(11,12)40-28-36(21-24-42(40)59)49(50(52,53)54,51(55,56)57)37-22-25-43(41(29-37)48(13,14)26-18-16-2)61-32-38(58)33-62-44(60)39(35(4)31-46(8,9)10)23-20-34(3)30-45(5,6)7/h21-22,24-25,28-29,34-35,38-39,58-59H,15-20,23,26-27,30-33H2,1-14H3
InChIKeyZJDSJMLHQBULRY-UHFFFAOYSA-N
XLogP14.95
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.18
LogP ≤ 514.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(2-methylheptan-2-yl)phenyl]propan-2-yl]-2-(2-methylhexan-2-yl)phenoxy]-2-hydroxypropyl] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate with MolForge

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Related Compounds

2-O-[3-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoyl]oxy-2-hydroxypropyl] 1-O-methyl benzene-1,2-dicarboxylate;ethane
CID 158354256
bis[2,4-bis(2-methylheptan-2-yl)phenyl] carbonate
CID 141011315
2-(2-methylheptan-2-yl)-4-(2-phenylpropan-2-yl)phenol
CID 54404925
1-(2,4-ditert-butylphenoxy)pentan-2-ol
CID 63470439
2,4-bis(2,4-dimethylheptan-2-yl)phenol
CID 20502107
2,2-dimethylhexan-3-yl 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate
CID 162691124
hexane;2,2,4-trimethyloctane
CID 174278610
(2S,5S)-2-[(2S)-4,4-dimethylpentan-2-yl]-5,7,7-trimethyloctanoate
CID 86308469
1-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 2932840
2-tert-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)octan-3-yl]phenol
CID 139824967
2-[2,4-bis(2-methylheptan-2-yl)phenoxy]-N-(5-ethyl-3-hydroxy-2-pyridinyl)octanamide
CID 23129318
2-tert-butyl-4-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)phenol
CID 143986537

Frequently Asked Questions

What is the IUPAC name of [3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(2-methylheptan-2-yl)phenyl]propan-2-yl]-2-(2-methylhexan-2-yl)phenoxy]-2-hydroxypropyl] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate?
The IUPAC name of [3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(2-methylheptan-2-yl)phenyl]propan-2-yl]-2-(2-methylhexan-2-yl)phenoxy]-2-hydroxypropyl] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate (CID 146321369) is [3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(2-methylheptan-2-yl)phenyl]propan-2-yl]-2-(2-methylhexan-2-yl)phenoxy]-2-hydroxypropyl] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate.
What is the SMILES notation for [3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(2-methylheptan-2-yl)phenyl]propan-2-yl]-2-(2-methylhexan-2-yl)phenoxy]-2-hydroxypropyl] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate?
The canonical SMILES for [3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(2-methylheptan-2-yl)phenyl]propan-2-yl]-2-(2-methylhexan-2-yl)phenoxy]-2-hydroxypropyl] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate is CCCCCC(C)(C)c1cc(C(c2ccc(OCC(O)COC(=O)C(CCC(C)CC(C)(C)C)C(C)CC(C)(C)C)c(C(C)(C)CCCC)c2)(C(F)(F)F)C(F)(F)F)ccc1O.
What is the InChIKey of [3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(2-methylheptan-2-yl)phenyl]propan-2-yl]-2-(2-methylhexan-2-yl)phenoxy]-2-hydroxypropyl] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate?
The InChIKey is ZJDSJMLHQBULRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H80F6O5/c1-15-17-19-27-47(11,12)40-28-36(21-24-42(40)59)49(50(52,53)54,51(55,56)57)37-22-25-43(41(29-37)48(13,14)26-18-16-2)61-32-38(58)33-62-44(60)39(35(4)31-46(8,9)10)23-20-34(3)30-45(5,6)7/h21-22,24-25,28-29,34-35,38-39,58-59H,15-20,23,26-27,30-33H2,1-14H3.
What are the key properties of [3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(2-methylheptan-2-yl)phenyl]propan-2-yl]-2-(2-methylhexan-2-yl)phenoxy]-2-hydroxypropyl] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate?
[3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(2-methylheptan-2-yl)phenyl]propan-2-yl]-2-(2-methylhexan-2-yl)phenoxy]-2-hydroxypropyl] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate has a molecular weight of 887.18 g/mol, XLogP of 14.95, 23 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(2-methylheptan-2-yl)phenyl]propan-2-yl]-2-(2-methylhexan-2-yl)phenoxy]-2-hydroxypropyl] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate is sourced from PubChem (CID 146321369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).