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

C22H36O — CID 174631375

IUPAC4-[2-(1-hexylcyclohexyl)-2-methylpropyl]phenol
SMILESCCCCCCC1(C(C)(C)Cc2ccc(O)cc2)CCCCC1
InChIInChI=1S/C22H36O/c1-4-5-6-8-15-22(16-9-7-10-17-22)21(2,3)18-19-11-13-20(23)14-12-19/h11-14,23H,4-10,15-18H2,1-3H3
InChIKeyZGWUYRROVBKASM-UHFFFAOYSA-N
MW316.53 g/mol
LogP6.88
Rot. Bonds8

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

4-[2-(1-hexylcyclohexyl)-2-methylpropyl]phenol (PubChem CID 174631375) has the molecular formula C22H36O and a molecular weight of 316.53 g/mol. Its IUPAC name is 4-[2-(1-hexylcyclohexyl)-2-methylpropyl]phenol.

Molecular Properties

Compound Name4-[2-(1-hexylcyclohexyl)-2-methylpropyl]phenol
PubChem CID174631375
Molecular FormulaC22H36O
Molecular Weight316.53 g/mol
Exact Mass316.28
IUPAC Name4-[2-(1-hexylcyclohexyl)-2-methylpropyl]phenol
SMILESCCCCCCC1(C(C)(C)Cc2ccc(O)cc2)CCCCC1
InChIInChI=1S/C22H36O/c1-4-5-6-8-15-22(16-9-7-10-17-22)21(2,3)18-19-11-13-20(23)14-12-19/h11-14,23H,4-10,15-18H2,1-3H3
InChIKeyZGWUYRROVBKASM-UHFFFAOYSA-N
XLogP6.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.53
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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)-2-methylpropyl]phenol?
The IUPAC name of 4-[2-(1-hexylcyclohexyl)-2-methylpropyl]phenol (CID 174631375) is 4-[2-(1-hexylcyclohexyl)-2-methylpropyl]phenol.
What is the SMILES notation for 4-[2-(1-hexylcyclohexyl)-2-methylpropyl]phenol?
The canonical SMILES for 4-[2-(1-hexylcyclohexyl)-2-methylpropyl]phenol is CCCCCCC1(C(C)(C)Cc2ccc(O)cc2)CCCCC1.
What is the InChIKey of 4-[2-(1-hexylcyclohexyl)-2-methylpropyl]phenol?
The InChIKey is ZGWUYRROVBKASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O/c1-4-5-6-8-15-22(16-9-7-10-17-22)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)-2-methylpropyl]phenol?
4-[2-(1-hexylcyclohexyl)-2-methylpropyl]phenol has a molecular weight of 316.53 g/mol, XLogP of 6.88, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-hexylcyclohexyl)-2-methylpropyl]phenol is sourced from PubChem (CID 174631375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).