3-but-3-enyl-1H-indene

C13H14 — CID 15878391

IUPAC3-but-3-enyl-1H-indene
SMILESC=CCCC1=CCc2ccccc21
InChIInChI=1S/C13H14/c1-2-3-6-11-9-10-12-7-4-5-8-13(11)12/h2,4-5,7-9H,1,3,6,10H2
InChIKeyBQEPDJCQFWQELI-UHFFFAOYSA-N
MW170.25 g/mol
LogP3.59
Rot. Bonds3

About 3-but-3-enyl-1H-indene

3-but-3-enyl-1H-indene (PubChem CID 15878391) has the molecular formula C13H14 and a molecular weight of 170.25 g/mol. Its IUPAC name is 3-but-3-enyl-1H-indene.

Molecular Properties

Compound Name3-but-3-enyl-1H-indene
PubChem CID15878391
Molecular FormulaC13H14
Molecular Weight170.25 g/mol
Exact Mass170.11
IUPAC Name3-but-3-enyl-1H-indene
SMILESC=CCCC1=CCc2ccccc21
InChIInChI=1S/C13H14/c1-2-3-6-11-9-10-12-7-4-5-8-13(11)12/h2,4-5,7-9H,1,3,6,10H2
InChIKeyBQEPDJCQFWQELI-UHFFFAOYSA-N
XLogP3.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-1H-indene?
The IUPAC name of 3-but-3-enyl-1H-indene (CID 15878391) is 3-but-3-enyl-1H-indene.
What is the SMILES notation for 3-but-3-enyl-1H-indene?
The canonical SMILES for 3-but-3-enyl-1H-indene is C=CCCC1=CCc2ccccc21.
What is the InChIKey of 3-but-3-enyl-1H-indene?
The InChIKey is BQEPDJCQFWQELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14/c1-2-3-6-11-9-10-12-7-4-5-8-13(11)12/h2,4-5,7-9H,1,3,6,10H2.
What are the key properties of 3-but-3-enyl-1H-indene?
3-but-3-enyl-1H-indene has a molecular weight of 170.25 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-1H-indene is sourced from PubChem (CID 15878391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).