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

C14H20O3 — CID 140560272

IUPAC2-(1-adamantylmethyl)prop-2-eneperoxoic acid
SMILESC=C(CC12CC3CC(CC(C3)C1)C2)C(=O)OO
InChIInChI=1S/C14H20O3/c1-9(13(15)17-16)5-14-6-10-2-11(7-14)4-12(3-10)8-14/h10-12,16H,1-8H2
InChIKeyNCOBJURKIIGYDE-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.17
Rot. Bonds3

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

2-(1-adamantylmethyl)prop-2-eneperoxoic acid (PubChem CID 140560272) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-(1-adamantylmethyl)prop-2-eneperoxoic acid.

Molecular Properties

Compound Name2-(1-adamantylmethyl)prop-2-eneperoxoic acid
PubChem CID140560272
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name2-(1-adamantylmethyl)prop-2-eneperoxoic acid
SMILESC=C(CC12CC3CC(CC(C3)C1)C2)C(=O)OO
InChIInChI=1S/C14H20O3/c1-9(13(15)17-16)5-14-6-10-2-11(7-14)4-12(3-10)8-14/h10-12,16H,1-8H2
InChIKeyNCOBJURKIIGYDE-UHFFFAOYSA-N
XLogP3.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.17
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-adamantylmethyl)prop-2-eneperoxoic acid?
The IUPAC name of 2-(1-adamantylmethyl)prop-2-eneperoxoic acid (CID 140560272) is 2-(1-adamantylmethyl)prop-2-eneperoxoic acid.
What is the SMILES notation for 2-(1-adamantylmethyl)prop-2-eneperoxoic acid?
The canonical SMILES for 2-(1-adamantylmethyl)prop-2-eneperoxoic acid is C=C(CC12CC3CC(CC(C3)C1)C2)C(=O)OO.
What is the InChIKey of 2-(1-adamantylmethyl)prop-2-eneperoxoic acid?
The InChIKey is NCOBJURKIIGYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-9(13(15)17-16)5-14-6-10-2-11(7-14)4-12(3-10)8-14/h10-12,16H,1-8H2.
What are the key properties of 2-(1-adamantylmethyl)prop-2-eneperoxoic acid?
2-(1-adamantylmethyl)prop-2-eneperoxoic acid has a molecular weight of 236.31 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethyl)prop-2-eneperoxoic acid is sourced from PubChem (CID 140560272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).