1-butoxyethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate

C15H24O3 — CID 69024566

IUPAC1-butoxyethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate
SMILESCCCCOC(C)OC(=O)CC1CC2C=CC1C2
InChIInChI=1S/C15H24O3/c1-3-4-7-17-11(2)18-15(16)10-14-9-12-5-6-13(14)8-12/h5-6,11-14H,3-4,7-10H2,1-2H3
InChIKeyVDHSIURVUWQGPG-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.29
Rot. Bonds7

About 1-butoxyethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate

1-butoxyethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate (PubChem CID 69024566) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 1-butoxyethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate.

Molecular Properties

Compound Name1-butoxyethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate
PubChem CID69024566
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name1-butoxyethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate
SMILESCCCCOC(C)OC(=O)CC1CC2C=CC1C2
InChIInChI=1S/C15H24O3/c1-3-4-7-17-11(2)18-15(16)10-14-9-12-5-6-13(14)8-12/h5-6,11-14H,3-4,7-10H2,1-2H3
InChIKeyVDHSIURVUWQGPG-UHFFFAOYSA-N
XLogP3.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butoxyethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate?
The IUPAC name of 1-butoxyethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate (CID 69024566) is 1-butoxyethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate.
What is the SMILES notation for 1-butoxyethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate?
The canonical SMILES for 1-butoxyethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate is CCCCOC(C)OC(=O)CC1CC2C=CC1C2.
What is the InChIKey of 1-butoxyethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate?
The InChIKey is VDHSIURVUWQGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-3-4-7-17-11(2)18-15(16)10-14-9-12-5-6-13(14)8-12/h5-6,11-14H,3-4,7-10H2,1-2H3.
What are the key properties of 1-butoxyethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate?
1-butoxyethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate has a molecular weight of 252.35 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxyethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate is sourced from PubChem (CID 69024566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).