2-[(1E)-3-methylbuta-1,3-dienyl]-3-prop-1-en-2-ylselenophene

C12H14Se — CID 135041889

IUPAC2-[(1E)-3-methylbuta-1,3-dienyl]-3-prop-1-en-2-ylselenophene
SMILESC=C(C)/C=C/c1[se]ccc1C(=C)C
InChIInChI=1S/C12H14Se/c1-9(2)5-6-12-11(10(3)4)7-8-13-12/h5-8H,1,3H2,2,4H3/b6-5+
InChIKeyORBKREJBMWWHBE-AATRIKPKSA-N
MW237.20 g/mol
LogP3.37
Rot. Bonds3

About 2-[(1E)-3-methylbuta-1,3-dienyl]-3-prop-1-en-2-ylselenophene

2-[(1E)-3-methylbuta-1,3-dienyl]-3-prop-1-en-2-ylselenophene (PubChem CID 135041889) has the molecular formula C12H14Se and a molecular weight of 237.20 g/mol. Its IUPAC name is 2-[(1E)-3-methylbuta-1,3-dienyl]-3-prop-1-en-2-ylselenophene.

Molecular Properties

Compound Name2-[(1E)-3-methylbuta-1,3-dienyl]-3-prop-1-en-2-ylselenophene
PubChem CID135041889
Molecular FormulaC12H14Se
Molecular Weight237.20 g/mol
Exact Mass238.03
IUPAC Name2-[(1E)-3-methylbuta-1,3-dienyl]-3-prop-1-en-2-ylselenophene
SMILESC=C(C)/C=C/c1[se]ccc1C(=C)C
InChIInChI=1S/C12H14Se/c1-9(2)5-6-12-11(10(3)4)7-8-13-12/h5-8H,1,3H2,2,4H3/b6-5+
InChIKeyORBKREJBMWWHBE-AATRIKPKSA-N
XLogP3.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.20
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[(1E)-3-methylbuta-1,3-dienyl]-3-prop-1-en-2-ylselenophene 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 2-[(1E)-3-methylbuta-1,3-dienyl]-3-prop-1-en-2-ylselenophene?
The IUPAC name of 2-[(1E)-3-methylbuta-1,3-dienyl]-3-prop-1-en-2-ylselenophene (CID 135041889) is 2-[(1E)-3-methylbuta-1,3-dienyl]-3-prop-1-en-2-ylselenophene.
What is the SMILES notation for 2-[(1E)-3-methylbuta-1,3-dienyl]-3-prop-1-en-2-ylselenophene?
The canonical SMILES for 2-[(1E)-3-methylbuta-1,3-dienyl]-3-prop-1-en-2-ylselenophene is C=C(C)/C=C/c1[se]ccc1C(=C)C.
What is the InChIKey of 2-[(1E)-3-methylbuta-1,3-dienyl]-3-prop-1-en-2-ylselenophene?
The InChIKey is ORBKREJBMWWHBE-AATRIKPKSA-N. The full InChI is InChI=1S/C12H14Se/c1-9(2)5-6-12-11(10(3)4)7-8-13-12/h5-8H,1,3H2,2,4H3/b6-5+.
What are the key properties of 2-[(1E)-3-methylbuta-1,3-dienyl]-3-prop-1-en-2-ylselenophene?
2-[(1E)-3-methylbuta-1,3-dienyl]-3-prop-1-en-2-ylselenophene has a molecular weight of 237.20 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-3-methylbuta-1,3-dienyl]-3-prop-1-en-2-ylselenophene is sourced from PubChem (CID 135041889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).