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

C14H22O4 — CID 69022350

IUPAC1-butoxyethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate
SMILESCCCCOC(C)OC(=O)CC1CC2C=CC1O2
InChIInChI=1S/C14H22O4/c1-3-4-7-16-10(2)17-14(15)9-11-8-12-5-6-13(11)18-12/h5-6,10-13H,3-4,7-9H2,1-2H3
InChIKeyMSHBBTACKWSKJY-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.43
Rot. Bonds7

About 1-butoxyethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate

1-butoxyethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate (PubChem CID 69022350) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-butoxyethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate.

Molecular Properties

Compound Name1-butoxyethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate
PubChem CID69022350
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name1-butoxyethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate
SMILESCCCCOC(C)OC(=O)CC1CC2C=CC1O2
InChIInChI=1S/C14H22O4/c1-3-4-7-16-10(2)17-14(15)9-11-8-12-5-6-13(11)18-12/h5-6,10-13H,3-4,7-9H2,1-2H3
InChIKeyMSHBBTACKWSKJY-UHFFFAOYSA-N
XLogP2.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate?
The IUPAC name of 1-butoxyethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate (CID 69022350) is 1-butoxyethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate.
What is the SMILES notation for 1-butoxyethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate?
The canonical SMILES for 1-butoxyethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate is CCCCOC(C)OC(=O)CC1CC2C=CC1O2.
What is the InChIKey of 1-butoxyethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate?
The InChIKey is MSHBBTACKWSKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-3-4-7-16-10(2)17-14(15)9-11-8-12-5-6-13(11)18-12/h5-6,10-13H,3-4,7-9H2,1-2H3.
What are the key properties of 1-butoxyethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate?
1-butoxyethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate has a molecular weight of 254.33 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxyethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate is sourced from PubChem (CID 69022350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).