2-(1-adamantyl)benzene-1,3-diol

C16H20O2 — CID 22754692

IUPAC2-(1-adamantyl)benzene-1,3-diol
SMILESOc1cccc(O)c1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H20O2/c17-13-2-1-3-14(18)15(13)16-7-10-4-11(8-16)6-12(5-10)9-16/h1-3,10-12,17-18H,4-9H2
InChIKeyNDZNTXSCMDNGBU-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.57
Rot. Bonds1

About 2-(1-adamantyl)benzene-1,3-diol

2-(1-adamantyl)benzene-1,3-diol (PubChem CID 22754692) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-(1-adamantyl)benzene-1,3-diol.

Molecular Properties

Compound Name2-(1-adamantyl)benzene-1,3-diol
PubChem CID22754692
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name2-(1-adamantyl)benzene-1,3-diol
SMILESOc1cccc(O)c1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H20O2/c17-13-2-1-3-14(18)15(13)16-7-10-4-11(8-16)6-12(5-10)9-16/h1-3,10-12,17-18H,4-9H2
InChIKeyNDZNTXSCMDNGBU-UHFFFAOYSA-N
XLogP3.57
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)benzene-1,3-diol?
The IUPAC name of 2-(1-adamantyl)benzene-1,3-diol (CID 22754692) is 2-(1-adamantyl)benzene-1,3-diol.
What is the SMILES notation for 2-(1-adamantyl)benzene-1,3-diol?
The canonical SMILES for 2-(1-adamantyl)benzene-1,3-diol is Oc1cccc(O)c1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)benzene-1,3-diol?
The InChIKey is NDZNTXSCMDNGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c17-13-2-1-3-14(18)15(13)16-7-10-4-11(8-16)6-12(5-10)9-16/h1-3,10-12,17-18H,4-9H2.
What are the key properties of 2-(1-adamantyl)benzene-1,3-diol?
2-(1-adamantyl)benzene-1,3-diol has a molecular weight of 244.33 g/mol, XLogP of 3.57, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)benzene-1,3-diol is sourced from PubChem (CID 22754692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).