4-oxatetracyclo[6.2.1.02,7.03,5]undecan-1-yl prop-2-enoate

C13H16O3 — CID 54425266

IUPAC4-oxatetracyclo[6.2.1.02,7.03,5]undecan-1-yl prop-2-enoate
SMILESC=CC(=O)OC12CCC(C1)C1CC3OC3C12
InChIInChI=1S/C13H16O3/c1-2-10(14)16-13-4-3-7(6-13)8-5-9-12(15-9)11(8)13/h2,7-9,11-12H,1,3-6H2
InChIKeyWDQIDQYSOAQPNJ-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.67
Rot. Bonds2

About 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-1-yl prop-2-enoate

4-oxatetracyclo[6.2.1.02,7.03,5]undecan-1-yl prop-2-enoate (PubChem CID 54425266) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-1-yl prop-2-enoate.

Molecular Properties

Compound Name4-oxatetracyclo[6.2.1.02,7.03,5]undecan-1-yl prop-2-enoate
PubChem CID54425266
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name4-oxatetracyclo[6.2.1.02,7.03,5]undecan-1-yl prop-2-enoate
SMILESC=CC(=O)OC12CCC(C1)C1CC3OC3C12
InChIInChI=1S/C13H16O3/c1-2-10(14)16-13-4-3-7(6-13)8-5-9-12(15-9)11(8)13/h2,7-9,11-12H,1,3-6H2
InChIKeyWDQIDQYSOAQPNJ-UHFFFAOYSA-N
XLogP1.67
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-1-yl prop-2-enoate?
The IUPAC name of 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-1-yl prop-2-enoate (CID 54425266) is 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-1-yl prop-2-enoate.
What is the SMILES notation for 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-1-yl prop-2-enoate?
The canonical SMILES for 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-1-yl prop-2-enoate is C=CC(=O)OC12CCC(C1)C1CC3OC3C12.
What is the InChIKey of 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-1-yl prop-2-enoate?
The InChIKey is WDQIDQYSOAQPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-10(14)16-13-4-3-7(6-13)8-5-9-12(15-9)11(8)13/h2,7-9,11-12H,1,3-6H2.
What are the key properties of 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-1-yl prop-2-enoate?
4-oxatetracyclo[6.2.1.02,7.03,5]undecan-1-yl prop-2-enoate has a molecular weight of 220.27 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-1-yl prop-2-enoate is sourced from PubChem (CID 54425266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).