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

C14H22O3 — CID 155012034

IUPACpentyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate
SMILESCCCCCOC(=O)CC1CC2C=CC1C2O
InChIInChI=1S/C14H22O3/c1-2-3-4-7-17-13(15)9-11-8-10-5-6-12(11)14(10)16/h5-6,10-12,14,16H,2-4,7-9H2,1H3
InChIKeyPCFIJMQOIHRVDF-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.29
Rot. Bonds6

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

pentyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate (PubChem CID 155012034) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is pentyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate.

Molecular Properties

Compound Namepentyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate
PubChem CID155012034
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namepentyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate
SMILESCCCCCOC(=O)CC1CC2C=CC1C2O
InChIInChI=1S/C14H22O3/c1-2-3-4-7-17-13(15)9-11-8-10-5-6-12(11)14(10)16/h5-6,10-12,14,16H,2-4,7-9H2,1H3
InChIKeyPCFIJMQOIHRVDF-UHFFFAOYSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate?
The IUPAC name of pentyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate (CID 155012034) is pentyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate.
What is the SMILES notation for pentyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate?
The canonical SMILES for pentyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate is CCCCCOC(=O)CC1CC2C=CC1C2O.
What is the InChIKey of pentyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate?
The InChIKey is PCFIJMQOIHRVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-2-3-4-7-17-13(15)9-11-8-10-5-6-12(11)14(10)16/h5-6,10-12,14,16H,2-4,7-9H2,1H3.
What are the key properties of pentyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate?
pentyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate has a molecular weight of 238.33 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate is sourced from PubChem (CID 155012034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).