4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)but-3-enoic acid

C16H10O5 — CID 170484537

IUPAC4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)but-3-enoic acid
SMILESO=C(O)CC=Cc1ccc2c3c(cccc13)C(=O)OC2=O
InChIInChI=1S/C16H10O5/c17-13(18)6-1-3-9-7-8-12-14-10(9)4-2-5-11(14)15(19)21-16(12)20/h1-5,7-8H,6H2,(H,17,18)
InChIKeyLKDRONDERYFBKT-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.64
Rot. Bonds3

About 4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)but-3-enoic acid

4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)but-3-enoic acid (PubChem CID 170484537) has the molecular formula C16H10O5 and a molecular weight of 282.25 g/mol. Its IUPAC name is 4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)but-3-enoic acid.

Molecular Properties

Compound Name4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)but-3-enoic acid
PubChem CID170484537
Molecular FormulaC16H10O5
Molecular Weight282.25 g/mol
Exact Mass282.05
IUPAC Name4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)but-3-enoic acid
SMILESO=C(O)CC=Cc1ccc2c3c(cccc13)C(=O)OC2=O
InChIInChI=1S/C16H10O5/c17-13(18)6-1-3-9-7-8-12-14-10(9)4-2-5-11(14)15(19)21-16(12)20/h1-5,7-8H,6H2,(H,17,18)
InChIKeyLKDRONDERYFBKT-UHFFFAOYSA-N
XLogP2.64
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)but-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)but-3-enoic acid?
The IUPAC name of 4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)but-3-enoic acid (CID 170484537) is 4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)but-3-enoic acid.
What is the SMILES notation for 4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)but-3-enoic acid?
The canonical SMILES for 4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)but-3-enoic acid is O=C(O)CC=Cc1ccc2c3c(cccc13)C(=O)OC2=O.
What is the InChIKey of 4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)but-3-enoic acid?
The InChIKey is LKDRONDERYFBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O5/c17-13(18)6-1-3-9-7-8-12-14-10(9)4-2-5-11(14)15(19)21-16(12)20/h1-5,7-8H,6H2,(H,17,18).
What are the key properties of 4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)but-3-enoic acid?
4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)but-3-enoic acid has a molecular weight of 282.25 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)but-3-enoic acid is sourced from PubChem (CID 170484537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).