propyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate

C12H18O3 — CID 155012164

IUPACpropyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate
SMILESCCCOC(=O)CC1CC2C=CC1C2O
InChIInChI=1S/C12H18O3/c1-2-5-15-11(13)7-9-6-8-3-4-10(9)12(8)14/h3-4,8-10,12,14H,2,5-7H2,1H3
InChIKeyMUNQYMWXFVWEFD-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.51
Rot. Bonds4

About propyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate

propyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate (PubChem CID 155012164) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is propyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate.

Molecular Properties

Compound Namepropyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate
PubChem CID155012164
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namepropyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate
SMILESCCCOC(=O)CC1CC2C=CC1C2O
InChIInChI=1S/C12H18O3/c1-2-5-15-11(13)7-9-6-8-3-4-10(9)12(8)14/h3-4,8-10,12,14H,2,5-7H2,1H3
InChIKeyMUNQYMWXFVWEFD-UHFFFAOYSA-N
XLogP1.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 propyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate?
The IUPAC name of propyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate (CID 155012164) is propyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate.
What is the SMILES notation for propyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate?
The canonical SMILES for propyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate is CCCOC(=O)CC1CC2C=CC1C2O.
What is the InChIKey of propyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate?
The InChIKey is MUNQYMWXFVWEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-5-15-11(13)7-9-6-8-3-4-10(9)12(8)14/h3-4,8-10,12,14H,2,5-7H2,1H3.
What are the key properties of propyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate?
propyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate has a molecular weight of 210.27 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate is sourced from PubChem (CID 155012164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).