3-butoxy-4-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]cyclobut-3-ene-1,2-dione

C22H30O3Se — CID 19064057

IUPAC3-butoxy-4-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]cyclobut-3-ene-1,2-dione
SMILESCCCCOc1c(C=C2C=C(C(C)(C)C)[Se]C(C(C)(C)C)=C2)c(=O)c1=O
InChIInChI=1S/C22H30O3Se/c1-8-9-10-25-20-15(18(23)19(20)24)11-14-12-16(21(2,3)4)26-17(13-14)22(5,6)7/h11-13H,8-10H2,1-7H3
InChIKeyDNXLMXOELOEHGW-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.42
Rot. Bonds5

About 3-butoxy-4-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]cyclobut-3-ene-1,2-dione

3-butoxy-4-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]cyclobut-3-ene-1,2-dione (PubChem CID 19064057) has the molecular formula C22H30O3Se and a molecular weight of 421.44 g/mol. Its IUPAC name is 3-butoxy-4-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-butoxy-4-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]cyclobut-3-ene-1,2-dione
PubChem CID19064057
Molecular FormulaC22H30O3Se
Molecular Weight421.44 g/mol
Exact Mass422.14
IUPAC Name3-butoxy-4-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]cyclobut-3-ene-1,2-dione
SMILESCCCCOc1c(C=C2C=C(C(C)(C)C)[Se]C(C(C)(C)C)=C2)c(=O)c1=O
InChIInChI=1S/C22H30O3Se/c1-8-9-10-25-20-15(18(23)19(20)24)11-14-12-16(21(2,3)4)26-17(13-14)22(5,6)7/h11-13H,8-10H2,1-7H3
InChIKeyDNXLMXOELOEHGW-UHFFFAOYSA-N
XLogP4.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-butoxy-4-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]cyclobut-3-ene-1,2-dione 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 3-butoxy-4-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-butoxy-4-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]cyclobut-3-ene-1,2-dione (CID 19064057) is 3-butoxy-4-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-butoxy-4-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-butoxy-4-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]cyclobut-3-ene-1,2-dione is CCCCOc1c(C=C2C=C(C(C)(C)C)[Se]C(C(C)(C)C)=C2)c(=O)c1=O.
What is the InChIKey of 3-butoxy-4-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]cyclobut-3-ene-1,2-dione?
The InChIKey is DNXLMXOELOEHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O3Se/c1-8-9-10-25-20-15(18(23)19(20)24)11-14-12-16(21(2,3)4)26-17(13-14)22(5,6)7/h11-13H,8-10H2,1-7H3.
What are the key properties of 3-butoxy-4-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]cyclobut-3-ene-1,2-dione?
3-butoxy-4-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]cyclobut-3-ene-1,2-dione has a molecular weight of 421.44 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-4-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 19064057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).