2-(1-adamantyl)prop-2-eneperoxoic acid

C13H18O3 — CID 22227499

IUPAC2-(1-adamantyl)prop-2-eneperoxoic acid
SMILESC=C(C(=O)OO)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H18O3/c1-8(12(14)16-15)13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11,15H,1-7H2
InChIKeyJJIRLLGPAIGZDZ-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.78
Rot. Bonds2

About 2-(1-adamantyl)prop-2-eneperoxoic acid

2-(1-adamantyl)prop-2-eneperoxoic acid (PubChem CID 22227499) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-(1-adamantyl)prop-2-eneperoxoic acid.

Molecular Properties

Compound Name2-(1-adamantyl)prop-2-eneperoxoic acid
PubChem CID22227499
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-(1-adamantyl)prop-2-eneperoxoic acid
SMILESC=C(C(=O)OO)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H18O3/c1-8(12(14)16-15)13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11,15H,1-7H2
InChIKeyJJIRLLGPAIGZDZ-UHFFFAOYSA-N
XLogP2.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)prop-2-eneperoxoic acid?
The IUPAC name of 2-(1-adamantyl)prop-2-eneperoxoic acid (CID 22227499) is 2-(1-adamantyl)prop-2-eneperoxoic acid.
What is the SMILES notation for 2-(1-adamantyl)prop-2-eneperoxoic acid?
The canonical SMILES for 2-(1-adamantyl)prop-2-eneperoxoic acid is C=C(C(=O)OO)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)prop-2-eneperoxoic acid?
The InChIKey is JJIRLLGPAIGZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-8(12(14)16-15)13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11,15H,1-7H2.
What are the key properties of 2-(1-adamantyl)prop-2-eneperoxoic acid?
2-(1-adamantyl)prop-2-eneperoxoic acid has a molecular weight of 222.28 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)prop-2-eneperoxoic acid is sourced from PubChem (CID 22227499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).