5-(1-adamantyl)-2-hydroxy-4-(hydroxymethyl)benzoic acid

C18H22O4 — CID 135164304

IUPAC5-(1-adamantyl)-2-hydroxy-4-(hydroxymethyl)benzoic acid
SMILESO=C(O)c1cc(C23CC4CC(CC(C4)C2)C3)c(CO)cc1O
InChIInChI=1S/C18H22O4/c19-9-13-4-16(20)14(17(21)22)5-15(13)18-6-10-1-11(7-18)3-12(2-10)8-18/h4-5,10-12,19-20H,1-3,6-9H2,(H,21,22)
InChIKeyQKZQHUSKRFWIRF-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.05
Rot. Bonds3

About 5-(1-adamantyl)-2-hydroxy-4-(hydroxymethyl)benzoic acid

5-(1-adamantyl)-2-hydroxy-4-(hydroxymethyl)benzoic acid (PubChem CID 135164304) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is 5-(1-adamantyl)-2-hydroxy-4-(hydroxymethyl)benzoic acid.

Molecular Properties

Compound Name5-(1-adamantyl)-2-hydroxy-4-(hydroxymethyl)benzoic acid
PubChem CID135164304
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name5-(1-adamantyl)-2-hydroxy-4-(hydroxymethyl)benzoic acid
SMILESO=C(O)c1cc(C23CC4CC(CC(C4)C2)C3)c(CO)cc1O
InChIInChI=1S/C18H22O4/c19-9-13-4-16(20)14(17(21)22)5-15(13)18-6-10-1-11(7-18)3-12(2-10)8-18/h4-5,10-12,19-20H,1-3,6-9H2,(H,21,22)
InChIKeyQKZQHUSKRFWIRF-UHFFFAOYSA-N
XLogP3.05
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantyl)-2-hydroxy-4-(hydroxymethyl)benzoic acid?
The IUPAC name of 5-(1-adamantyl)-2-hydroxy-4-(hydroxymethyl)benzoic acid (CID 135164304) is 5-(1-adamantyl)-2-hydroxy-4-(hydroxymethyl)benzoic acid.
What is the SMILES notation for 5-(1-adamantyl)-2-hydroxy-4-(hydroxymethyl)benzoic acid?
The canonical SMILES for 5-(1-adamantyl)-2-hydroxy-4-(hydroxymethyl)benzoic acid is O=C(O)c1cc(C23CC4CC(CC(C4)C2)C3)c(CO)cc1O.
What is the InChIKey of 5-(1-adamantyl)-2-hydroxy-4-(hydroxymethyl)benzoic acid?
The InChIKey is QKZQHUSKRFWIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c19-9-13-4-16(20)14(17(21)22)5-15(13)18-6-10-1-11(7-18)3-12(2-10)8-18/h4-5,10-12,19-20H,1-3,6-9H2,(H,21,22).
What are the key properties of 5-(1-adamantyl)-2-hydroxy-4-(hydroxymethyl)benzoic acid?
5-(1-adamantyl)-2-hydroxy-4-(hydroxymethyl)benzoic acid has a molecular weight of 302.37 g/mol, XLogP of 3.05, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantyl)-2-hydroxy-4-(hydroxymethyl)benzoic acid is sourced from PubChem (CID 135164304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).