4-(1-adamantyl)-3-chlorophenol

C16H19ClO — CID 141391577

IUPAC4-(1-adamantyl)-3-chlorophenol
SMILESOc1ccc(C23CC4CC(CC(C4)C2)C3)c(Cl)c1
InChIInChI=1S/C16H19ClO/c17-15-6-13(18)1-2-14(15)16-7-10-3-11(8-16)5-12(4-10)9-16/h1-2,6,10-12,18H,3-5,7-9H2
InChIKeySFCKSNVYQGCIIY-UHFFFAOYSA-N
MW262.78 g/mol
LogP4.51
Rot. Bonds1

About 4-(1-adamantyl)-3-chlorophenol

4-(1-adamantyl)-3-chlorophenol (PubChem CID 141391577) has the molecular formula C16H19ClO and a molecular weight of 262.78 g/mol. Its IUPAC name is 4-(1-adamantyl)-3-chlorophenol.

Molecular Properties

Compound Name4-(1-adamantyl)-3-chlorophenol
PubChem CID141391577
Molecular FormulaC16H19ClO
Molecular Weight262.78 g/mol
Exact Mass262.11
IUPAC Name4-(1-adamantyl)-3-chlorophenol
SMILESOc1ccc(C23CC4CC(CC(C4)C2)C3)c(Cl)c1
InChIInChI=1S/C16H19ClO/c17-15-6-13(18)1-2-14(15)16-7-10-3-11(8-16)5-12(4-10)9-16/h1-2,6,10-12,18H,3-5,7-9H2
InChIKeySFCKSNVYQGCIIY-UHFFFAOYSA-N
XLogP4.51
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-3-chlorophenol?
The IUPAC name of 4-(1-adamantyl)-3-chlorophenol (CID 141391577) is 4-(1-adamantyl)-3-chlorophenol.
What is the SMILES notation for 4-(1-adamantyl)-3-chlorophenol?
The canonical SMILES for 4-(1-adamantyl)-3-chlorophenol is Oc1ccc(C23CC4CC(CC(C4)C2)C3)c(Cl)c1.
What is the InChIKey of 4-(1-adamantyl)-3-chlorophenol?
The InChIKey is SFCKSNVYQGCIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO/c17-15-6-13(18)1-2-14(15)16-7-10-3-11(8-16)5-12(4-10)9-16/h1-2,6,10-12,18H,3-5,7-9H2.
What are the key properties of 4-(1-adamantyl)-3-chlorophenol?
4-(1-adamantyl)-3-chlorophenol has a molecular weight of 262.78 g/mol, XLogP of 4.51, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-3-chlorophenol is sourced from PubChem (CID 141391577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).