2-[2-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]ethoxy]ethanol

C28H38O3 — CID 11992776

IUPAC2-[2-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]ethoxy]ethanol
SMILESCc1ccc(C(=C2CC(C)(C)CC(C)(C)C2)c2ccccc2)cc1OCCOCCO
InChIInChI=1S/C28H38O3/c1-21-11-12-23(17-25(21)31-16-15-30-14-13-29)26(22-9-7-6-8-10-22)24-18-27(2,3)20-28(4,5)19-24/h6-12,17,29H,13-16,18-20H2,1-5H3
InChIKeyXLUOTQUNKSSYOJ-UHFFFAOYSA-N
MW422.61 g/mol
LogP6.42
Rot. Bonds8

About 2-[2-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]ethoxy]ethanol

2-[2-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]ethoxy]ethanol (PubChem CID 11992776) has the molecular formula C28H38O3 and a molecular weight of 422.61 g/mol. Its IUPAC name is 2-[2-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]ethoxy]ethanol
PubChem CID11992776
Molecular FormulaC28H38O3
Molecular Weight422.61 g/mol
Exact Mass422.28
IUPAC Name2-[2-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]ethoxy]ethanol
SMILESCc1ccc(C(=C2CC(C)(C)CC(C)(C)C2)c2ccccc2)cc1OCCOCCO
InChIInChI=1S/C28H38O3/c1-21-11-12-23(17-25(21)31-16-15-30-14-13-29)26(22-9-7-6-8-10-22)24-18-27(2,3)20-28(4,5)19-24/h6-12,17,29H,13-16,18-20H2,1-5H3
InChIKeyXLUOTQUNKSSYOJ-UHFFFAOYSA-N
XLogP6.42
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]ethoxy]ethanol?
The IUPAC name of 2-[2-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]ethoxy]ethanol (CID 11992776) is 2-[2-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]ethoxy]ethanol?
The canonical SMILES for 2-[2-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]ethoxy]ethanol is Cc1ccc(C(=C2CC(C)(C)CC(C)(C)C2)c2ccccc2)cc1OCCOCCO.
What is the InChIKey of 2-[2-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]ethoxy]ethanol?
The InChIKey is XLUOTQUNKSSYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O3/c1-21-11-12-23(17-25(21)31-16-15-30-14-13-29)26(22-9-7-6-8-10-22)24-18-27(2,3)20-28(4,5)19-24/h6-12,17,29H,13-16,18-20H2,1-5H3.
What are the key properties of 2-[2-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]ethoxy]ethanol?
2-[2-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]ethoxy]ethanol has a molecular weight of 422.61 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]ethoxy]ethanol is sourced from PubChem (CID 11992776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).