5-(3-methyl-1-adamantyl)benzene-1,3-diol

C17H22O2 — CID 141391616

IUPAC5-(3-methyl-1-adamantyl)benzene-1,3-diol
SMILESCC12CC3CC(C1)CC(c1cc(O)cc(O)c1)(C3)C2
InChIInChI=1S/C17H22O2/c1-16-6-11-2-12(7-16)9-17(8-11,10-16)13-3-14(18)5-15(19)4-13/h3-5,11-12,18-19H,2,6-10H2,1H3
InChIKeyHKXWPXMOOVZKPR-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.96
Rot. Bonds1

About 5-(3-methyl-1-adamantyl)benzene-1,3-diol

5-(3-methyl-1-adamantyl)benzene-1,3-diol (PubChem CID 141391616) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 5-(3-methyl-1-adamantyl)benzene-1,3-diol.

Molecular Properties

Compound Name5-(3-methyl-1-adamantyl)benzene-1,3-diol
PubChem CID141391616
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name5-(3-methyl-1-adamantyl)benzene-1,3-diol
SMILESCC12CC3CC(C1)CC(c1cc(O)cc(O)c1)(C3)C2
InChIInChI=1S/C17H22O2/c1-16-6-11-2-12(7-16)9-17(8-11,10-16)13-3-14(18)5-15(19)4-13/h3-5,11-12,18-19H,2,6-10H2,1H3
InChIKeyHKXWPXMOOVZKPR-UHFFFAOYSA-N
XLogP3.96
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-1-adamantyl)benzene-1,3-diol?
The IUPAC name of 5-(3-methyl-1-adamantyl)benzene-1,3-diol (CID 141391616) is 5-(3-methyl-1-adamantyl)benzene-1,3-diol.
What is the SMILES notation for 5-(3-methyl-1-adamantyl)benzene-1,3-diol?
The canonical SMILES for 5-(3-methyl-1-adamantyl)benzene-1,3-diol is CC12CC3CC(C1)CC(c1cc(O)cc(O)c1)(C3)C2.
What is the InChIKey of 5-(3-methyl-1-adamantyl)benzene-1,3-diol?
The InChIKey is HKXWPXMOOVZKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-16-6-11-2-12(7-16)9-17(8-11,10-16)13-3-14(18)5-15(19)4-13/h3-5,11-12,18-19H,2,6-10H2,1H3.
What are the key properties of 5-(3-methyl-1-adamantyl)benzene-1,3-diol?
5-(3-methyl-1-adamantyl)benzene-1,3-diol has a molecular weight of 258.36 g/mol, XLogP of 3.96, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-1-adamantyl)benzene-1,3-diol is sourced from PubChem (CID 141391616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).