4-(1-adamantyl)-2-methylphenol

C17H22O — CID 2795021

IUPAC4-(1-adamantyl)-2-methylphenol
SMILESCc1cc(C23CC4CC(CC(C4)C2)C3)ccc1O
InChIInChI=1S/C17H22O/c1-11-4-15(2-3-16(11)18)17-8-12-5-13(9-17)7-14(6-12)10-17/h2-4,12-14,18H,5-10H2,1H3
InChIKeyPAOSMTQZMCUXNJ-UHFFFAOYSA-N
MW242.36 g/mol
LogP4.17
Rot. Bonds1

About 4-(1-adamantyl)-2-methylphenol

4-(1-adamantyl)-2-methylphenol (PubChem CID 2795021) has the molecular formula C17H22O and a molecular weight of 242.36 g/mol. Its IUPAC name is 4-(1-adamantyl)-2-methylphenol.

Molecular Properties

Compound Name4-(1-adamantyl)-2-methylphenol
PubChem CID2795021
Molecular FormulaC17H22O
Molecular Weight242.36 g/mol
Exact Mass242.17
IUPAC Name4-(1-adamantyl)-2-methylphenol
SMILESCc1cc(C23CC4CC(CC(C4)C2)C3)ccc1O
InChIInChI=1S/C17H22O/c1-11-4-15(2-3-16(11)18)17-8-12-5-13(9-17)7-14(6-12)10-17/h2-4,12-14,18H,5-10H2,1H3
InChIKeyPAOSMTQZMCUXNJ-UHFFFAOYSA-N
XLogP4.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-2-methylphenol?
The IUPAC name of 4-(1-adamantyl)-2-methylphenol (CID 2795021) is 4-(1-adamantyl)-2-methylphenol.
What is the SMILES notation for 4-(1-adamantyl)-2-methylphenol?
The canonical SMILES for 4-(1-adamantyl)-2-methylphenol is Cc1cc(C23CC4CC(CC(C4)C2)C3)ccc1O.
What is the InChIKey of 4-(1-adamantyl)-2-methylphenol?
The InChIKey is PAOSMTQZMCUXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O/c1-11-4-15(2-3-16(11)18)17-8-12-5-13(9-17)7-14(6-12)10-17/h2-4,12-14,18H,5-10H2,1H3.
What are the key properties of 4-(1-adamantyl)-2-methylphenol?
4-(1-adamantyl)-2-methylphenol has a molecular weight of 242.36 g/mol, XLogP of 4.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-2-methylphenol is sourced from PubChem (CID 2795021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).