butyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate

C12H18O3 — CID 20649982

IUPACbutyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate
SMILESCCCCOC(=O)CC1CC2C=CC1O2
InChIInChI=1S/C12H18O3/c1-2-3-6-14-12(13)8-9-7-10-4-5-11(9)15-10/h4-5,9-11H,2-3,6-8H2,1H3
InChIKeyKTHCUMKHQFURGX-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.06
Rot. Bonds5

About butyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate

butyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate (PubChem CID 20649982) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is butyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate
PubChem CID20649982
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namebutyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate
SMILESCCCCOC(=O)CC1CC2C=CC1O2
InChIInChI=1S/C12H18O3/c1-2-3-6-14-12(13)8-9-7-10-4-5-11(9)15-10/h4-5,9-11H,2-3,6-8H2,1H3
InChIKeyKTHCUMKHQFURGX-UHFFFAOYSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.06
H-Bond Donors ≤ 50
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 butyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate?
The IUPAC name of butyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate (CID 20649982) is butyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate.
What is the SMILES notation for butyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate?
The canonical SMILES for butyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate is CCCCOC(=O)CC1CC2C=CC1O2.
What is the InChIKey of butyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate?
The InChIKey is KTHCUMKHQFURGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-3-6-14-12(13)8-9-7-10-4-5-11(9)15-10/h4-5,9-11H,2-3,6-8H2,1H3.
What are the key properties of butyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate?
butyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate has a molecular weight of 210.27 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate is sourced from PubChem (CID 20649982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).