2-bicyclo[2.2.1]hept-5-enylmethanol;hydroperoxyethane

C10H18O3 — CID 87177397

IUPAC2-bicyclo[2.2.1]hept-5-enylmethanol;hydroperoxyethane
SMILESCCOO.OCC1CC2C=CC1C2
InChIInChI=1S/C8H12O.C2H6O2/c9-5-8-4-6-1-2-7(8)3-6;1-2-4-3/h1-2,6-9H,3-5H2;3H,2H2,1H3
InChIKeyGMKMQYMIOGHFTK-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.69
Rot. Bonds2

About 2-bicyclo[2.2.1]hept-5-enylmethanol;hydroperoxyethane

2-bicyclo[2.2.1]hept-5-enylmethanol;hydroperoxyethane (PubChem CID 87177397) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enylmethanol;hydroperoxyethane.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enylmethanol;hydroperoxyethane
PubChem CID87177397
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name2-bicyclo[2.2.1]hept-5-enylmethanol;hydroperoxyethane
SMILESCCOO.OCC1CC2C=CC1C2
InChIInChI=1S/C8H12O.C2H6O2/c9-5-8-4-6-1-2-7(8)3-6;1-2-4-3/h1-2,6-9H,3-5H2;3H,2H2,1H3
InChIKeyGMKMQYMIOGHFTK-UHFFFAOYSA-N
XLogP1.69
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-bicyclo[2.2.1]hept-5-enylmethanol;hydroperoxyethane?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enylmethanol;hydroperoxyethane (CID 87177397) is 2-bicyclo[2.2.1]hept-5-enylmethanol;hydroperoxyethane.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enylmethanol;hydroperoxyethane?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enylmethanol;hydroperoxyethane is CCOO.OCC1CC2C=CC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enylmethanol;hydroperoxyethane?
The InChIKey is GMKMQYMIOGHFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O.C2H6O2/c9-5-8-4-6-1-2-7(8)3-6;1-2-4-3/h1-2,6-9H,3-5H2;3H,2H2,1H3.
What are the key properties of 2-bicyclo[2.2.1]hept-5-enylmethanol;hydroperoxyethane?
2-bicyclo[2.2.1]hept-5-enylmethanol;hydroperoxyethane has a molecular weight of 186.25 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]hept-5-enylmethanol;hydroperoxyethane is sourced from PubChem (CID 87177397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).