2-but-1-enyl-2,3,4,9-tetrahydro-1H-benzo[7]annulene

C15H20 — CID 123505407

IUPAC2-but-1-enyl-2,3,4,9-tetrahydro-1H-benzo[7]annulene
SMILESCCC=CC1CCC2=C(CC=CC=C2)C1
InChIInChI=1S/C15H20/c1-2-3-7-13-10-11-14-8-5-4-6-9-15(14)12-13/h3-8,13H,2,9-12H2,1H3
InChIKeyFXSXBEIFNWEXIZ-UHFFFAOYSA-N
MW200.32 g/mol
LogP4.57
Rot. Bonds2

About 2-but-1-enyl-2,3,4,9-tetrahydro-1H-benzo[7]annulene

2-but-1-enyl-2,3,4,9-tetrahydro-1H-benzo[7]annulene (PubChem CID 123505407) has the molecular formula C15H20 and a molecular weight of 200.32 g/mol. Its IUPAC name is 2-but-1-enyl-2,3,4,9-tetrahydro-1H-benzo[7]annulene.

Molecular Properties

Compound Name2-but-1-enyl-2,3,4,9-tetrahydro-1H-benzo[7]annulene
PubChem CID123505407
Molecular FormulaC15H20
Molecular Weight200.32 g/mol
Exact Mass200.16
IUPAC Name2-but-1-enyl-2,3,4,9-tetrahydro-1H-benzo[7]annulene
SMILESCCC=CC1CCC2=C(CC=CC=C2)C1
InChIInChI=1S/C15H20/c1-2-3-7-13-10-11-14-8-5-4-6-9-15(14)12-13/h3-8,13H,2,9-12H2,1H3
InChIKeyFXSXBEIFNWEXIZ-UHFFFAOYSA-N
XLogP4.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 54.57
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 2-but-1-enyl-2,3,4,9-tetrahydro-1H-benzo[7]annulene?
The IUPAC name of 2-but-1-enyl-2,3,4,9-tetrahydro-1H-benzo[7]annulene (CID 123505407) is 2-but-1-enyl-2,3,4,9-tetrahydro-1H-benzo[7]annulene.
What is the SMILES notation for 2-but-1-enyl-2,3,4,9-tetrahydro-1H-benzo[7]annulene?
The canonical SMILES for 2-but-1-enyl-2,3,4,9-tetrahydro-1H-benzo[7]annulene is CCC=CC1CCC2=C(CC=CC=C2)C1.
What is the InChIKey of 2-but-1-enyl-2,3,4,9-tetrahydro-1H-benzo[7]annulene?
The InChIKey is FXSXBEIFNWEXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20/c1-2-3-7-13-10-11-14-8-5-4-6-9-15(14)12-13/h3-8,13H,2,9-12H2,1H3.
What are the key properties of 2-but-1-enyl-2,3,4,9-tetrahydro-1H-benzo[7]annulene?
2-but-1-enyl-2,3,4,9-tetrahydro-1H-benzo[7]annulene has a molecular weight of 200.32 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-enyl-2,3,4,9-tetrahydro-1H-benzo[7]annulene is sourced from PubChem (CID 123505407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).