[5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2,5-dimethyl-2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxyhexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate

C35H57F3O8 — CID 129119031

IUPAC[5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2,5-dimethyl-2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxyhexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CC(C)(C)OC(C)(C)C(C)(C)O)C(C)(C)OC(C)(C)C(C)(O)C(F)(F)F)(C3)C2
InChIInChI=1S/C35H57F3O8/c1-21(2)25(39)44-34-17-22-14-23(18-34)16-33(15-22,20-34)26(40)43-24(19-27(3,4)45-30(9,10)29(7,8)41)28(5,6)46-31(11,12)32(13,42)35(36,37)38/h22-24,41-42H,1,14-20H2,2-13H3
InChIKeyUSBDXYVCXAFUFP-UHFFFAOYSA-N
MW662.83 g/mol
LogP6.98
Rot. Bonds13

About [5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2,5-dimethyl-2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxyhexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate

[5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2,5-dimethyl-2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxyhexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate (PubChem CID 129119031) has the molecular formula C35H57F3O8 and a molecular weight of 662.83 g/mol. Its IUPAC name is [5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2,5-dimethyl-2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxyhexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate.

Molecular Properties

Compound Name[5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2,5-dimethyl-2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxyhexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
PubChem CID129119031
Molecular FormulaC35H57F3O8
Molecular Weight662.83 g/mol
Exact Mass662.40
IUPAC Name[5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2,5-dimethyl-2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxyhexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CC(C)(C)OC(C)(C)C(C)(C)O)C(C)(C)OC(C)(C)C(C)(O)C(F)(F)F)(C3)C2
InChIInChI=1S/C35H57F3O8/c1-21(2)25(39)44-34-17-22-14-23(18-34)16-33(15-22,20-34)26(40)43-24(19-27(3,4)45-30(9,10)29(7,8)41)28(5,6)46-31(11,12)32(13,42)35(36,37)38/h22-24,41-42H,1,14-20H2,2-13H3
InChIKeyUSBDXYVCXAFUFP-UHFFFAOYSA-N
XLogP6.98
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.83
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2,5-dimethyl-2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxyhexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2,5-dimethyl-2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxyhexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
The IUPAC name of [5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2,5-dimethyl-2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxyhexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate (CID 129119031) is [5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2,5-dimethyl-2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxyhexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate.
What is the SMILES notation for [5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2,5-dimethyl-2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxyhexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
The canonical SMILES for [5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2,5-dimethyl-2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxyhexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate is C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CC(C)(C)OC(C)(C)C(C)(C)O)C(C)(C)OC(C)(C)C(C)(O)C(F)(F)F)(C3)C2.
What is the InChIKey of [5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2,5-dimethyl-2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxyhexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
The InChIKey is USBDXYVCXAFUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H57F3O8/c1-21(2)25(39)44-34-17-22-14-23(18-34)16-33(15-22,20-34)26(40)43-24(19-27(3,4)45-30(9,10)29(7,8)41)28(5,6)46-31(11,12)32(13,42)35(36,37)38/h22-24,41-42H,1,14-20H2,2-13H3.
What are the key properties of [5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2,5-dimethyl-2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxyhexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
[5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2,5-dimethyl-2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxyhexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate has a molecular weight of 662.83 g/mol, XLogP of 6.98, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2,5-dimethyl-2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxyhexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate is sourced from PubChem (CID 129119031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).