2-(hex-1-ynyl)-9,9-dimethyl-6,7,8,9-tetrahydro-5H-benzocycloheptene

HCID 21846709

Notes Reactions

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Basic information

Standard SMILES: CCCCC#Cc1ccc2c(c1)C(C)(C)CCCC2
InChIKey: JJBIBZVVNSEJJV-UHFFFAOYSA-N
Molecular formula: C19H26
Average molar mass: 254.4 g/mol

Names & identifiers

Preferred name: 2-(hex-1-ynyl)-9,9-dimethyl-6,7,8,9-tetrahydro-5H-benzocycloheptene
IUPAC: 3-hex-1-ynyl-5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene

Names & synonyms

SCHEMBL6679716JJBIBZVVNSEJJV-UHFFFAOYSA-N2-(hex-1-ynyl)-9,9-dimethyl-6,7,8, 9-tetrahydro-5H-benzocycloheptene2-(hex-1-ynyl)-9,9-dimethyl-6,7,8,9-tetrahydro-5H-benzocycloheptene

Database identifiers

PubChem CID: 21846709

Properties

Computed structural properties

XLogP: 7
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 3
Heavy atoms: 19
Formal charge: 0
Complexity: 338

Related reactions

3 records

New reaction record

HRID 1636As reactantuspto-grants-1998_03

HRID 619315As reactantuspto-grants-1999_09

HRID 1115611As productTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

Compound notes

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