3-(1-adamantyl)-2-methylprop-2-eneperoxoic acid

C14H20O3 — CID 87360864

IUPAC3-(1-adamantyl)-2-methylprop-2-eneperoxoic acid
SMILESCC(=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/h5,10-12,16H,2-4,6-8H2,1H3
InChIKeyURVVLHJSPZWMKD-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.17
Rot. Bonds2

About 3-(1-adamantyl)-2-methylprop-2-eneperoxoic acid

3-(1-adamantyl)-2-methylprop-2-eneperoxoic acid (PubChem CID 87360864) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-(1-adamantyl)-2-methylprop-2-eneperoxoic acid.

Molecular Properties

Compound Name3-(1-adamantyl)-2-methylprop-2-eneperoxoic acid
PubChem CID87360864
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name3-(1-adamantyl)-2-methylprop-2-eneperoxoic acid
SMILESCC(=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/h5,10-12,16H,2-4,6-8H2,1H3
InChIKeyURVVLHJSPZWMKD-UHFFFAOYSA-N
XLogP3.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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 3-(1-adamantyl)-2-methylprop-2-eneperoxoic acid?
The IUPAC name of 3-(1-adamantyl)-2-methylprop-2-eneperoxoic acid (CID 87360864) is 3-(1-adamantyl)-2-methylprop-2-eneperoxoic acid.
What is the SMILES notation for 3-(1-adamantyl)-2-methylprop-2-eneperoxoic acid?
The canonical SMILES for 3-(1-adamantyl)-2-methylprop-2-eneperoxoic acid is CC(=CC12CC3CC(CC(C3)C1)C2)C(=O)OO.
What is the InChIKey of 3-(1-adamantyl)-2-methylprop-2-eneperoxoic acid?
The InChIKey is URVVLHJSPZWMKD-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/h5,10-12,16H,2-4,6-8H2,1H3.
What are the key properties of 3-(1-adamantyl)-2-methylprop-2-eneperoxoic acid?
3-(1-adamantyl)-2-methylprop-2-eneperoxoic acid has a molecular weight of 236.31 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-2-methylprop-2-eneperoxoic acid is sourced from PubChem (CID 87360864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).