2-[(3-ethyl-2-bicyclo[2.2.1]hept-5-enyl)-hydroxymethyl]cyclopent-2-en-1-one

C15H20O2 — CID 69046331

IUPAC2-[(3-ethyl-2-bicyclo[2.2.1]hept-5-enyl)-hydroxymethyl]cyclopent-2-en-1-one
SMILESCCC1C2C=CC(C2)C1C(O)C1=CCCC1=O
InChIInChI=1S/C15H20O2/c1-2-11-9-6-7-10(8-9)14(11)15(17)12-4-3-5-13(12)16/h4,6-7,9-11,14-15,17H,2-3,5,8H2,1H3
InChIKeyWMPCBUHAXWYETM-UHFFFAOYSA-N
MW232.32 g/mol
LogP2.48
Rot. Bonds3

About 2-[(3-ethyl-2-bicyclo[2.2.1]hept-5-enyl)-hydroxymethyl]cyclopent-2-en-1-one

2-[(3-ethyl-2-bicyclo[2.2.1]hept-5-enyl)-hydroxymethyl]cyclopent-2-en-1-one (PubChem CID 69046331) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 2-[(3-ethyl-2-bicyclo[2.2.1]hept-5-enyl)-hydroxymethyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[(3-ethyl-2-bicyclo[2.2.1]hept-5-enyl)-hydroxymethyl]cyclopent-2-en-1-one
PubChem CID69046331
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name2-[(3-ethyl-2-bicyclo[2.2.1]hept-5-enyl)-hydroxymethyl]cyclopent-2-en-1-one
SMILESCCC1C2C=CC(C2)C1C(O)C1=CCCC1=O
InChIInChI=1S/C15H20O2/c1-2-11-9-6-7-10(8-9)14(11)15(17)12-4-3-5-13(12)16/h4,6-7,9-11,14-15,17H,2-3,5,8H2,1H3
InChIKeyWMPCBUHAXWYETM-UHFFFAOYSA-N
XLogP2.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-2-bicyclo[2.2.1]hept-5-enyl)-hydroxymethyl]cyclopent-2-en-1-one?
The IUPAC name of 2-[(3-ethyl-2-bicyclo[2.2.1]hept-5-enyl)-hydroxymethyl]cyclopent-2-en-1-one (CID 69046331) is 2-[(3-ethyl-2-bicyclo[2.2.1]hept-5-enyl)-hydroxymethyl]cyclopent-2-en-1-one.
What is the SMILES notation for 2-[(3-ethyl-2-bicyclo[2.2.1]hept-5-enyl)-hydroxymethyl]cyclopent-2-en-1-one?
The canonical SMILES for 2-[(3-ethyl-2-bicyclo[2.2.1]hept-5-enyl)-hydroxymethyl]cyclopent-2-en-1-one is CCC1C2C=CC(C2)C1C(O)C1=CCCC1=O.
What is the InChIKey of 2-[(3-ethyl-2-bicyclo[2.2.1]hept-5-enyl)-hydroxymethyl]cyclopent-2-en-1-one?
The InChIKey is WMPCBUHAXWYETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-2-11-9-6-7-10(8-9)14(11)15(17)12-4-3-5-13(12)16/h4,6-7,9-11,14-15,17H,2-3,5,8H2,1H3.
What are the key properties of 2-[(3-ethyl-2-bicyclo[2.2.1]hept-5-enyl)-hydroxymethyl]cyclopent-2-en-1-one?
2-[(3-ethyl-2-bicyclo[2.2.1]hept-5-enyl)-hydroxymethyl]cyclopent-2-en-1-one has a molecular weight of 232.32 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-2-bicyclo[2.2.1]hept-5-enyl)-hydroxymethyl]cyclopent-2-en-1-one is sourced from PubChem (CID 69046331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).