2-(adamantane-1-carbonyloxy)benzoic acid

C18H20O4 — CID 2827450

IUPAC2-(adamantane-1-carbonyloxy)benzoic acid
SMILESO=C(O)c1ccccc1OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H20O4/c19-16(20)14-3-1-2-4-15(14)22-17(21)18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13H,5-10H2,(H,19,20)
InChIKeyUHAHLQTZODWDBL-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.51
Rot. Bonds3

About 2-(adamantane-1-carbonyloxy)benzoic acid

2-(adamantane-1-carbonyloxy)benzoic acid (PubChem CID 2827450) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)benzoic acid.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)benzoic acid
PubChem CID2827450
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name2-(adamantane-1-carbonyloxy)benzoic acid
SMILESO=C(O)c1ccccc1OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H20O4/c19-16(20)14-3-1-2-4-15(14)22-17(21)18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13H,5-10H2,(H,19,20)
InChIKeyUHAHLQTZODWDBL-UHFFFAOYSA-N
XLogP3.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)benzoic acid?
The IUPAC name of 2-(adamantane-1-carbonyloxy)benzoic acid (CID 2827450) is 2-(adamantane-1-carbonyloxy)benzoic acid.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)benzoic acid?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)benzoic acid is O=C(O)c1ccccc1OC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)benzoic acid?
The InChIKey is UHAHLQTZODWDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c19-16(20)14-3-1-2-4-15(14)22-17(21)18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13H,5-10H2,(H,19,20).
What are the key properties of 2-(adamantane-1-carbonyloxy)benzoic acid?
2-(adamantane-1-carbonyloxy)benzoic acid has a molecular weight of 300.35 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)benzoic acid is sourced from PubChem (CID 2827450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).