4-[2-(1-hexylcyclohexyl)oxy-2-methylpropyl]phenol

C22H36O2 — CID 67179246

IUPAC4-[2-(1-hexylcyclohexyl)oxy-2-methylpropyl]phenol
SMILESCCCCCCC1(OC(C)(C)Cc2ccc(O)cc2)CCCCC1
InChIInChI=1S/C22H36O2/c1-4-5-6-8-15-22(16-9-7-10-17-22)24-21(2,3)18-19-11-13-20(23)14-12-19/h11-14,23H,4-10,15-18H2,1-3H3
InChIKeyAZNBBCGGFRURQF-UHFFFAOYSA-N
MW332.53 g/mol
LogP6.40
Rot. Bonds9

About 4-[2-(1-hexylcyclohexyl)oxy-2-methylpropyl]phenol

4-[2-(1-hexylcyclohexyl)oxy-2-methylpropyl]phenol (PubChem CID 67179246) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is 4-[2-(1-hexylcyclohexyl)oxy-2-methylpropyl]phenol.

Molecular Properties

Compound Name4-[2-(1-hexylcyclohexyl)oxy-2-methylpropyl]phenol
PubChem CID67179246
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name4-[2-(1-hexylcyclohexyl)oxy-2-methylpropyl]phenol
SMILESCCCCCCC1(OC(C)(C)Cc2ccc(O)cc2)CCCCC1
InChIInChI=1S/C22H36O2/c1-4-5-6-8-15-22(16-9-7-10-17-22)24-21(2,3)18-19-11-13-20(23)14-12-19/h11-14,23H,4-10,15-18H2,1-3H3
InChIKeyAZNBBCGGFRURQF-UHFFFAOYSA-N
XLogP6.40
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 56.40
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-(1-hexylcyclohexyl)oxy-2-methylpropyl]phenol?
The IUPAC name of 4-[2-(1-hexylcyclohexyl)oxy-2-methylpropyl]phenol (CID 67179246) is 4-[2-(1-hexylcyclohexyl)oxy-2-methylpropyl]phenol.
What is the SMILES notation for 4-[2-(1-hexylcyclohexyl)oxy-2-methylpropyl]phenol?
The canonical SMILES for 4-[2-(1-hexylcyclohexyl)oxy-2-methylpropyl]phenol is CCCCCCC1(OC(C)(C)Cc2ccc(O)cc2)CCCCC1.
What is the InChIKey of 4-[2-(1-hexylcyclohexyl)oxy-2-methylpropyl]phenol?
The InChIKey is AZNBBCGGFRURQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2/c1-4-5-6-8-15-22(16-9-7-10-17-22)24-21(2,3)18-19-11-13-20(23)14-12-19/h11-14,23H,4-10,15-18H2,1-3H3.
What are the key properties of 4-[2-(1-hexylcyclohexyl)oxy-2-methylpropyl]phenol?
4-[2-(1-hexylcyclohexyl)oxy-2-methylpropyl]phenol has a molecular weight of 332.53 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-hexylcyclohexyl)oxy-2-methylpropyl]phenol is sourced from PubChem (CID 67179246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).