4-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]butan-1-ol

C28H38O2 — CID 11992774

IUPAC4-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]butan-1-ol
SMILESCc1ccc(C(=C2CC(C)(C)CC(C)(C)C2)c2ccccc2)cc1OCCCCO
InChIInChI=1S/C28H38O2/c1-21-13-14-23(17-25(21)30-16-10-9-15-29)26(22-11-7-6-8-12-22)24-18-27(2,3)20-28(4,5)19-24/h6-8,11-14,17,29H,9-10,15-16,18-20H2,1-5H3
InChIKeyMOZSJLQQCGBWIH-UHFFFAOYSA-N
MW406.61 g/mol
LogP7.18
Rot. Bonds7

About 4-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]butan-1-ol

4-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]butan-1-ol (PubChem CID 11992774) has the molecular formula C28H38O2 and a molecular weight of 406.61 g/mol. Its IUPAC name is 4-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]butan-1-ol.

Molecular Properties

Compound Name4-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]butan-1-ol
PubChem CID11992774
Molecular FormulaC28H38O2
Molecular Weight406.61 g/mol
Exact Mass406.29
IUPAC Name4-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]butan-1-ol
SMILESCc1ccc(C(=C2CC(C)(C)CC(C)(C)C2)c2ccccc2)cc1OCCCCO
InChIInChI=1S/C28H38O2/c1-21-13-14-23(17-25(21)30-16-10-9-15-29)26(22-11-7-6-8-12-22)24-18-27(2,3)20-28(4,5)19-24/h6-8,11-14,17,29H,9-10,15-16,18-20H2,1-5H3
InChIKeyMOZSJLQQCGBWIH-UHFFFAOYSA-N
XLogP7.18
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]butan-1-ol?
The IUPAC name of 4-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]butan-1-ol (CID 11992774) is 4-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]butan-1-ol.
What is the SMILES notation for 4-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]butan-1-ol?
The canonical SMILES for 4-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]butan-1-ol is Cc1ccc(C(=C2CC(C)(C)CC(C)(C)C2)c2ccccc2)cc1OCCCCO.
What is the InChIKey of 4-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]butan-1-ol?
The InChIKey is MOZSJLQQCGBWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O2/c1-21-13-14-23(17-25(21)30-16-10-9-15-29)26(22-11-7-6-8-12-22)24-18-27(2,3)20-28(4,5)19-24/h6-8,11-14,17,29H,9-10,15-16,18-20H2,1-5H3.
What are the key properties of 4-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]butan-1-ol?
4-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]butan-1-ol has a molecular weight of 406.61 g/mol, XLogP of 7.18, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]butan-1-ol is sourced from PubChem (CID 11992774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).