1-(7-oxabicyclo[4.1.0]heptan-3-yl)pent-4-ene-2,3-dione

C11H14O3 — CID 129155339

IUPAC1-(7-oxabicyclo[4.1.0]heptan-3-yl)pent-4-ene-2,3-dione
SMILESC=CC(=O)C(=O)CC1CCC2OC2C1
InChIInChI=1S/C11H14O3/c1-2-8(12)9(13)5-7-3-4-10-11(6-7)14-10/h2,7,10-11H,1,3-6H2
InChIKeyDNSFGPBZVQLAEB-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.27
Rot. Bonds4

About 1-(7-oxabicyclo[4.1.0]heptan-3-yl)pent-4-ene-2,3-dione

1-(7-oxabicyclo[4.1.0]heptan-3-yl)pent-4-ene-2,3-dione (PubChem CID 129155339) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 1-(7-oxabicyclo[4.1.0]heptan-3-yl)pent-4-ene-2,3-dione.

Molecular Properties

Compound Name1-(7-oxabicyclo[4.1.0]heptan-3-yl)pent-4-ene-2,3-dione
PubChem CID129155339
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name1-(7-oxabicyclo[4.1.0]heptan-3-yl)pent-4-ene-2,3-dione
SMILESC=CC(=O)C(=O)CC1CCC2OC2C1
InChIInChI=1S/C11H14O3/c1-2-8(12)9(13)5-7-3-4-10-11(6-7)14-10/h2,7,10-11H,1,3-6H2
InChIKeyDNSFGPBZVQLAEB-UHFFFAOYSA-N
XLogP1.27
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 1-(7-oxabicyclo[4.1.0]heptan-3-yl)pent-4-ene-2,3-dione?
The IUPAC name of 1-(7-oxabicyclo[4.1.0]heptan-3-yl)pent-4-ene-2,3-dione (CID 129155339) is 1-(7-oxabicyclo[4.1.0]heptan-3-yl)pent-4-ene-2,3-dione.
What is the SMILES notation for 1-(7-oxabicyclo[4.1.0]heptan-3-yl)pent-4-ene-2,3-dione?
The canonical SMILES for 1-(7-oxabicyclo[4.1.0]heptan-3-yl)pent-4-ene-2,3-dione is C=CC(=O)C(=O)CC1CCC2OC2C1.
What is the InChIKey of 1-(7-oxabicyclo[4.1.0]heptan-3-yl)pent-4-ene-2,3-dione?
The InChIKey is DNSFGPBZVQLAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-2-8(12)9(13)5-7-3-4-10-11(6-7)14-10/h2,7,10-11H,1,3-6H2.
What are the key properties of 1-(7-oxabicyclo[4.1.0]heptan-3-yl)pent-4-ene-2,3-dione?
1-(7-oxabicyclo[4.1.0]heptan-3-yl)pent-4-ene-2,3-dione has a molecular weight of 194.23 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-oxabicyclo[4.1.0]heptan-3-yl)pent-4-ene-2,3-dione is sourced from PubChem (CID 129155339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).